(1R,2R,4aS,6aS,6aS,6bR,8aR,11R,12S,12aR,14bS)-1,11,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
PubChem CID: 11730824
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| Compound Synonyms | CHEMBL518162 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,2R,4aS,6aS,6aS,6bR,8aR,11R,12S,12aR,14bS)-1,11,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C30H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DOADEZLVINXRRP-KZJJSQHKSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.785 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.315 |
| Compound Name | (1R,2R,4aS,6aS,6aS,6bR,8aR,11R,12S,12aR,14bS)-1,11,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.467390400000002 |
| Inchi | InChI=1S/C30H46O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-21,23,31,33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18+,19+,20+,21-,23-,26-,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H]([C@H](C(=O)C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Japonica (Plant) Rel Props:Reference: