3Beta,25-Dihydroxy-7Beta-Methoxycucurbita-5,23(E)-Diene
PubChem CID: 16079962
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Karavilagenin B, (3S,7S,8R,9S,10S,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol, (3S,7S,8R,9S,10S,13R,14S,17R)-17-((E,2R)-6-hydroxy-6-methylhept-4-en-2-yl)-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-ol, CHEMBL466941, AKOS040763356, 912329-02-3, 3beta,25-dihydroxy-7beta-methoxycucurbita-5,23(E)-diene |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 840.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,7S,8R,9S,10S,13R,14S,17R)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7-methoxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 6.8 |
| Molecular Formula | C31H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DOXNRZCBQJYCBO-SRZVJSNHSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -5.062 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.87 |
| Compound Name | 3Beta,25-Dihydroxy-7Beta-Methoxycucurbita-5,23(E)-Diene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.731374800000002 |
| Inchi | InChI=1S/C31H52O3/c1-20(11-10-15-27(2,3)33)21-14-16-31(8)26-24(34-9)19-23-22(12-13-25(32)28(23,4)5)29(26,6)17-18-30(21,31)7/h10,15,19-22,24-26,32-33H,11-14,16-18H2,1-9H3/b15-10+/t20-,21-,22-,24+,25+,26-,29+,30-,31+/m1/s1 |
| Smiles | C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)O)OC)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all