Ganoderenic Acid A
PubChem CID: 14193987
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| Compound Synonyms | CHEMBL1922171, Ganoderenic Acid A, BDBM50359036, (E)-6-((5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (E)-6-[(5R,7S,10S,13R,14R,15S,17R)-7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT41 |
| Xlogp | 2.3 |
| Molecular Formula | C30H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVUOUFPIPZJGME-JQDIJSAQSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.665 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.216 |
| Compound Name | Ganoderenic Acid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 514.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.175085800000002 |
| Inchi | InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16,18-19,21,23,32,35H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+/t16?,18-,19+,21+,23+,28+,29-,30+/m1/s1 |
| Smiles | CC(CC(=O)/C=C(\C)/[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C)O)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients