Vesticarpan
PubChem CID: 44446857
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| Compound Synonyms | 69853-46-9, Vesticarpan, 6H-Benzofuro[3,2-c][1]benzopyran-3,10-diol, 6a,11a-dihydro-9-methoxy-, (6aS,11aS)-, (+)-Vesticarpan, CHEMBL253263, DTXSID801318153, AKOS040763195, (6aS,11aS)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,10-diol |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 389.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (6aS,11aS)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,10-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C16H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAAWOQQDCOFLRV-IAQYHMDHSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.836 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.696 |
| Compound Name | Vesticarpan |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.389311742857143 |
| Inchi | InChI=1S/C16H14O5/c1-19-12-5-4-9-11-7-20-13-6-8(17)2-3-10(13)15(11)21-16(9)14(12)18/h2-6,11,15,17-18H,7H2,1H3/t11-,15-/m1/s1 |
| Smiles | COC1=C(C2=C(C=C1)[C@H]3COC4=C([C@H]3O2)C=CC(=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lathyrus Montanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all