Orientanol B
PubChem CID: 467497
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| Compound Synonyms | Orientanol B, 3-O-Methylcalopocarpin, CHEBI:66369, 9-hydroxy-3-methoxy-2-prenylpterocarpan, (6aR,11aR)-3-methoxy-2-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol, (6aR,11aR)-3-methoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol, CHEMBL465985, Q27134919, (6aR,11aR)-3-methoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-benzofuro[3,2-c]chromen-9-ol, 5-Methoxy-4-(3-methylbut-2-enyl)-8,17-dioxatetracyclo[8.7.0.0<2,7>.0<11,16>]heptadeca-2(3),4,6,11(16),12,14-hexaen-14-ol |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 500.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aR,11aR)-3-methoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C21H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FZFGGNNUYSILSL-UWJYYQICSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.832 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.032 |
| Compound Name | Orientanol B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0499986 |
| Inchi | InChI=1S/C21H22O4/c1-12(2)4-5-13-8-16-19(10-18(13)23-3)24-11-17-15-7-6-14(22)9-20(15)25-21(16)17/h4,6-10,17,21-22H,5,11H2,1-3H3/t17-,21-/m0/s1 |
| Smiles | CC(=CCC1=CC2=C(C=C1OC)OC[C@@H]3[C@H]2OC4=C3C=CC(=C4)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Burttii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Erythrina Glauca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all