Edudiol
PubChem CID: 70698091
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| Compound Synonyms | Edudiol, V5BY9UB2VK, 63343-94-2, UNII-V5BY9UB2VK, CHEBI:69095, (6aR,11aR)-6a,11a-Dihydro-1-methoxy-2-(3-methyl-2-buten-1-yl)-6H-benzofuro(3,2-C)(1)benzopyran-3,9-diol, 6H-Benzofuro(3,2-C)(1)benzopyran-3,9-diol, 6a,11a-dihydro-1-methoxy-2-(3-methyl-2-buten-1-yl)-, (6aR,11aR)-, 6H-Benzofuro(3,2-C)(1)benzopyran-3,9-diol, 6a,11a-dihydro-1-methoxy-2-(3-methyl-2-butenyl)-, (6ar-cis)-, (6aR,11aR)-1-methoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol, 3,9-Dihydroxy-1-methoxy-2-prenylpterocarpan, (6aR,11aR)-1-methoxy-2-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-(1)benzofuro(3,2-c)chromene-3,9-diol, (6aR,11aR)-1-methoxy-2-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol, AKOS040734613, Q27137436, (6aR)-6aalpha,11aalpha-Dihydro-1-methoxy-2-(3-methyl-2-butenyl)-6H-benzofuro[3,2-c][1]benzopyran-3,9-diol |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6aR,11aR)-1-methoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C21H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HCBAFFVITJAXJE-YCRPNKLZSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.78 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.724 |
| Compound Name | Edudiol |
| 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 | -4.814230861538461 |
| Inchi | InChI=1S/C21H22O5/c1-11(2)4-6-14-16(23)9-18-19(20(14)24-3)21-15(10-25-18)13-7-5-12(22)8-17(13)26-21/h4-5,7-9,15,21-23H,6,10H2,1-3H3/t15-,21+/m0/s1 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C3C=CC(=C4)O)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients