3,6a-Dihydroxy-9-methoxy-10-prenylpterocarpan
PubChem CID: 3559400
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| Compound Synonyms | AKOS032948945, 3,6a-Dihydroxy-9-methoxy-10-prenylpterocarpan |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Description | Isolated from Psophocarpus tetragonolobus (winged bean). Cristacarpin is found in winged bean and pulses. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C21H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZHPYEBFYLDGZKF-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.503 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.594 |
| Synonyms | 3,6a-Dihydroxy-9-methoxy-10-prenylpterocarpan, Cristacarpin, Erythrabyssin I |
| Compound Name | 3,6a-Dihydroxy-9-methoxy-10-prenylpterocarpan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.915030861538462 |
| Inchi | InChI=1S/C21H22O5/c1-12(2)4-6-14-17(24-3)9-8-16-19(14)26-20-15-7-5-13(22)10-18(15)25-11-21(16,20)23/h4-5,7-10,20,22-23H,6,11H2,1-3H3 |
| Smiles | CC(=CCC1=C(C=CC2=C1OC3C2(COC4=C3C=CC(=C4)O)O)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Erythrina Latissima (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Erythrina Poeppigiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Psophocarpus Tetragonolobus (Plant) Rel Props:Source_db:fooddb_chem_all