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Crocin I - 98%, high purity , CAS No.94238-00-3
Basic Description
Synonyms
bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate | DTXCID201
Specifications & Purity
≥98%
Storage Temp
Protected from light,Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Product Description：
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Prenol lipids
Subclass
Diterpenoids
Intermediate Tree Nodes
Not available
Direct Parent
Diterpenoids
Alternative Parents
O-glycosyl compounds Disaccharides Fatty acid esters Oxanes Dicarboxylic acids and derivatives Enoate esters Secondary alcohols Polyols Oxacyclic compounds Acetals Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
Diterpenoid - Disaccharide - Glycosyl compound - O-glycosyl compound - Fatty acid ester - Dicarboxylic acid or derivatives - Fatty acyl - Oxane - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Secondary alcohol - Polyol - Acetal - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Primary alcohol - Aliphatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
External Descriptors
diester - disaccharide derivative - diterpenoid
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
504763340
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504763340
IUPAC Name
bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
INCHI
InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1
InChIKey
SEBIKDIMAPSUBY-RTJKDTQDSA-N
Smiles
CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O
Isomeric SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)\C
Alternate CAS
42553-65-1
Molecular Weight
976.966
Reaxy-Rn
44833504
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=44833504&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
100 mg/mL (102.35 mM) in DMSO
Sensitivity
Light sensitive
Molecular Weight
977.000 g/mol
XLogP3
-2.500
Hydrogen Bond Donor Count
14
Hydrogen Bond Acceptor Count
24
Rotatable Bond Count
20
Exact Mass
976.379 Da
Monoisotopic Mass
976.379 Da
Topological Polar Surface Area
391.000 Ų
Heavy Atom Count
68
Formal Charge
0
Complexity
1730.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
20
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
7
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
7
Covalently-Bonded Unit Count
1
Citations of This Product
1.
Yuxin Gan, Chenyu Wang, Chenfeng Xu, Pingping Zhang, Shutong Chen, Lei Tang, Junbing Zhang, Huahao Zhang, Shenhua Jiang.
(2023)
Simultaneous extraction of crocin and geniposide from gardenia fruits (Gardenia jasminoides Ellis) by probe-type ultrasound-assisted natural deep eutectic solvents and their inhibition effects on low density lipoprotein oxidation. ULTRASONICS SONOCHEMISTRY,
101
(106658).
2.
Jiahui Wei, Haonan Zhang, Shengcheng Zhai, Hao Ren, Huamin Zhai.
(2023)
Effect and control of energy input on tissue and cell dissociation and chemical depolymerization in pure subcritical water autohydrolysis of naked oat stem. GREEN CHEMISTRY,
25
(15):
(5968-5978).
3.
Jie Zhao, Fei Wu, Qiang He, Yawei Feng.
(2022)
Enhanced degradation of amiloride over Bi2FeNbO7/bisulfite process: Key factors and mechanism. CHEMOSPHERE,
300
(134573).
4.
Tang Liqin, Liu Haocheng, Wen Jing, Xu Yujuan, Tian Wenni, Li Lu, Yu Yuanshan, Lin Xian, Fu Manqin.
(2021)
Study on ultrahigh-pressure extraction technology on properties of yellow extract from gardenia fruit. JOURNAL OF FOOD COMPOSITION AND ANALYSIS,
104
(104186).
5.
Zaixiang Lou, Yuxia Tang, Xinyi Song, Hongxin Wang.
(2015)
Metabolomics-Based Screening of Biofilm-Inhibitory Compounds against Pseudomonas aeruginosa from Burdock Leaf. MOLECULES,
20
(9):
(16266-16277).
6.
Yao Wang, Mengmeng Wang, Zhiyang Lin, Guangshuo Wang, Yunlong Qin, Mingzhu Liu, Fei Ling, Haifeng Jiang, Tianqiang Liu, Gaoxue Wang.
(2025)
Evaluation on the antiviral activity of aloe emodin against Micropterus salmoides rhabdovirus in vitro and in vivo. AQUACULTURE,
(742265).
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6 Citations
I2109257