Dillenic acid A
PubChem CID: 10412452
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| Compound Synonyms | Dillenic acid A, CHEMBL471681, (2S,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 965.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,4aS,6aR,6aS,6bR,8aR,11R,12aR,14bR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.6 |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBVTUOKZVAKXHI-PEHYGLTBSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.838 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.46 |
| Compound Name | Dillenic acid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.862902800000002 |
| Inchi | InChI=1S/C30H46O4/c1-25(2)21-10-11-30(7)22(28(21,5)17-20(31)23(25)32)9-8-18-19-16-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h8,19-22,31H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,26+,27-,28-,29+,30+/m0/s1 |
| Smiles | C[C@]12CC[C@](C[C@H]1C3=CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H](C(=O)C5(C)C)O)C)C)(C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dillenia Papuana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all