Wilforol B
PubChem CID: 10366522
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| Compound Synonyms | Wilforol B, CHEBI:132379, (2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,14,14a,14b-dodecahydropicene-2-carboxylic acid, (2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,4aS,6aS,6bS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6b,9,14a-hexamethyl-3,4,5,6,14,14b-hexahydro-1H-picene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C29H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBCMYJMFDLVEHM-MNCHQJGTSA-N |
| Fcsp3 | 0.6206896551724138 |
| Logs | -3.387 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.75 |
| Compound Name | Wilforol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 450.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.156483254545456 |
| Inchi | InChI=1S/C29H38O4/c1-17-18-7-9-27(4)20(19(18)15-21(30)23(17)31)8-10-28(5)22-16-26(3,24(32)33)12-11-25(22,2)13-14-29(27,28)6/h7-9,15,22,30-31H,10-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27-,28+,29-/m1/s1 |
| Smiles | CC1=C2C=C[C@@]3(C(=CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C2=CC(=C1O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients