(2R,6R)-2-methyl-3-methylidene-6-[(3R,4R,5R,7S,10S,13R,14R,17R)-3,4,7-trihydroxy-4,10,13-trimethyl-11-oxo-2,3,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
PubChem CID: 68150381
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| Compound Synonyms | CHEMBL3102880, SCHEMBL11885904 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | RWTLLOHEXIZDCG-YEMCDZPPSA-N |
| Fcsp3 | 0.7931034482758621 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Compound Name | (2R,6R)-2-methyl-3-methylidene-6-[(3R,4R,5R,7S,10S,13R,14R,17R)-3,4,7-trihydroxy-4,10,13-trimethyl-11-oxo-2,3,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.314 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 488.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,6R)-2-methyl-3-methylidene-6-[(3R,4R,5R,7S,10S,13R,14R,17R)-3,4,7-trihydroxy-4,10,13-trimethyl-11-oxo-2,3,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -4.968523000000002 |
| Inchi | InChI=1S/C29H44O6/c1-15(17(3)26(33)34)7-8-16(2)18-9-10-19-24-20(30)13-22-27(4,12-11-23(32)29(22,6)35)25(24)21(31)14-28(18,19)5/h16-20,22-23,30,32,35H,1,7-14H2,2-6H3,(H,33,34)/t16-,17-,18-,19+,20+,22-,23-,27+,28-,29-/m1/s1 |
| Smiles | C[C@H](CCC(=C)[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@H]([C@]4(C)O)O)C)O)C |
| Xlogp | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C29H44O6 |
- 1. Outgoing r'ship
FOUND_INto/from Colubrina Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mosla Scabra (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Orthosiphon Wulfenioides (Plant) Rel Props:Source_db:cmaup_ingredients