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Basic Description
| Specifications & Purity | ≥98% |
|---|
Taxonomic Classification
Taxonomy Tree
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Kingdom
Organic compounds
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Superclass
Phenylpropanoids and polyketides
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Class
Isoflavonoids
- Subclass Furanoisoflavonoids
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Class
Isoflavonoids
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Superclass
Phenylpropanoids and polyketides
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Isoflavonoids |
| Subclass | Furanoisoflavonoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pterocarpans |
| Alternative Parents | Isoflavanols 1-benzopyrans Coumarans Benzofurans Anisoles Alkyl aryl ethers Oxacyclic compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Pterocarpan - Isoflavanol - Isoflavan - Chromane - 1-benzopyran - Benzopyran - Coumaran - Benzofuran - Anisole - Alkyl aryl ether - Benzenoid - Oxacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. |
| External Descriptors | Not available |
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Associated Targets(Human)
CCRF-CEM (65223 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HCT-8 (3484 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HL-60 (67320 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MCF7 (126967 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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U-937 (7138 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SLCO1B1
Tchem
Solute carrier organic anion transporter family member 1B1 (2672 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
B16 (5829 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Names and Identifiers
| IUPAC Name | (6aR,11aR)-3,9-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene |
|---|---|
| INCHI | InChI=1S/C17H16O4/c1-18-10-4-6-13-15(7-10)20-9-14-12-5-3-11(19-2)8-16(12)21-17(13)14/h3-8,14,17H,9H2,1-2H3/t14-,17-/m0/s1 |
| InChIKey | VPGIGLKLCFOWDN-YOEHRIQHSA-N |
| Smiles | COC1=CC2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)OC |
| Isomeric SMILES | COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)OC |
| Alternate CAS | 606-91-7 |
| PubChem CID | 101795 |
| MeSH Entry Terms | homopterocarpin |
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
| Molecular Weight | 284.310 g/mol |
|---|---|
| XLogP3 | 2.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 284.105 Da |
| Monoisotopic Mass | 284.105 Da |
| Topological Polar Surface Area | 36.900 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 374.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Solution Calculators
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