Gypensapogenin C
PubChem CID: 57395175
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| Compound Synonyms | Gypensapogenin C, 2-((3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)-5-propan-2-ylidenecyclopent-2-en-1-one, 2-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-propan-2-ylidenecyclopent-2-en-1-one, CHEMBL1951709, BDBM50423980 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 889.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a., P18031 |
| Iupac Name | 2-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-propan-2-ylidenecyclopent-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 8.4 |
| Molecular Formula | C30H46O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTTPQVVXFQBCKP-WDKNXSKUSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -6.077 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.236 |
| Compound Name | Gypensapogenin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 438.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.8174152 |
| Inchi | InChI=1S/C30H46O2/c1-18(2)19-8-9-21(26(19)32)20-12-16-29(6)22(20)10-11-24-28(5)15-14-25(31)27(3,4)23(28)13-17-30(24,29)7/h9,20,22-25,31H,8,10-17H2,1-7H3/t20-,22-,23+,24-,25+,28+,29-,30-/m1/s1 |
| Smiles | CC(=C1CC=C(C1=O)[C@H]2CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all