Homopterocarpin
PubChem CID: 101795
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| Compound Synonyms | Homopterocarpin, 606-91-7, (6ar,11ar)-3,9-dimethoxy-6a,11a-dihydro-6h-[1]benzofuro[3,2-c]chromene, Homopterocarpin isomer, Medicarpin methyl ether, Spectrum_000462, SpecPlus_000212, Spectrum2_000372, Spectrum3_000139, Spectrum4_001569, Spectrum5_000198, BSPBio_001818, KBioGR_002098, KBioSS_000942, SPECTRUM100743, DivK1c_006308, SPBio_000523, CHEMBL396671, SCHEMBL12810803, KBio1_001252, KBio2_000942, KBio2_003510, KBio2_006078, KBio3_000998, DTXSID10976040, 6H-Benzofuro[3,2-c][1]benzopyran, 6a,11a-dihydro-3,9-dimethoxy-, (6aR-cis)-, CHEBI:114197, VPGIGLKLCFOWDN-YOEHRIQHSA-N, (6aR,11aR)-6a,11a-Dihydro-3,9-dimethoxy-6H-benzofuro[3,2-c][1]benzopyran, (-)-Homopterocarpin, 3,9-Dimethoxypterocarpan, HY-N4037, CCG-38645, AKOS040761842, FS-9290, SDCCGMLS-0066372.P001, (-)-6aalpha,11aalpha-Dihydro-3,9-dimethoxy-6H-benzofuro(3,2-c)(1)benzopyran, 6H-Benzofuro(3,2-c)(1)benzopyran, 6aalpha,11aalpha-dihydro-3,9-dimethoxy-, (-)-, 6H-Benzofuro[3,2-c][1]benzopyran, 6a.alpha.,11a.alpha.-dihydro-3,9-dimethoxy-, (-)-, NCGC00178980-01, DA-54061, FH137945, CS-0024500, SR-05000002538, SR-05000002538-1, BRD-K71093375-001-03-5, Q27195343, 3,9-Dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene #, 3,9-Dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c][1]benzopyran, (6aR,11aR)-3,9-dimethoxy-6a,11a-dihydro-6H-benzofuro[3,2-c][1]benzopyran, 6H-Benzofuro[3,2-c][1]benzopyran, 6a,11a-dihydro-3,9-dimethoxy-, cis-(-)-, (1R,10R)-5,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.0(2),?.0(1)(1),(1)?]heptadeca-2,4,6,11,13,15-hexaene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 36.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CCCCC3CCC21 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | COcccccc6)OC[C@@H][C@H]6Occ5cccc6)OC |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1CCC2C(C1)OC1C3CCCCC3OCC21 |
| Classyfire Subclass | Furanoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 374.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q9NPD5, Q9Y6L6 |
| Iupac Name | (6aR,11aR)-3,9-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H16O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OC1c3ccccc3OCC21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VPGIGLKLCFOWDN-YOEHRIQHSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2941176470588235 |
| Logs | -5.716 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.369 |
| Synonyms | homopterocarpin |
| Esol Class | Soluble |
| Functional Groups | cOC |
| Compound Name | Homopterocarpin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 284.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 284.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.8402853428571433 |
| 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 |
| Smiles | COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Erycibe Expansa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Platymiscium Floribundum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pterocarpus Dalbergioides (Plant) Rel Props:Reference:ISBN:9780387706375 - 4. Outgoing r'ship
FOUND_INto/from Pterocarpus Santalinus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279