3Beta-Hydroxy-7Beta,25-Dimethoxycucurbita-5,23(E)-Diene
PubChem CID: 16079963
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| Compound Synonyms | Karavilagenin A, 912329-03-4, (3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-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)-7-methoxy-17-((E,2R)-6-methoxy-6-methylhept-4-en-2-yl)-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-ol, CHEMBL469190, AKOS040763047, FK42650, FS-9150, CS-0024205, (23E)-7-b,25-Dimethoxycucurbita-5,23-dien-3-b-ol, 3beta-hydroxy-7beta,25-dimethoxycucurbita-5,23(E)-diene, (3,7,9,10,23E)-7,25-Dimethoxy-9-methyl-19-norlanosta-5,23-dien-3-ol, (23E)-7,25-Dimethoxycucurbita-5,23-dien-3-ol |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 855.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-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 | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C32H54O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OJXKMMLNVLFMJM-QTACYZFBSA-N |
| Fcsp3 | 0.875 |
| Logs | -6.405 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.476 |
| Compound Name | 3Beta-Hydroxy-7Beta,25-Dimethoxycucurbita-5,23(E)-Diene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.407 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.407 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 486.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.092542200000001 |
| Inchi | InChI=1S/C32H54O3/c1-21(12-11-16-28(2,3)35-10)22-15-17-32(8)27-25(34-9)20-24-23(13-14-26(33)29(24,4)5)30(27,6)18-19-31(22,32)7/h11,16,20-23,25-27,33H,12-15,17-19H2,1-10H3/b16-11+/t21-,22-,23-,25+,26+,27-,30+,31-,32+/m1/s1 |
| Smiles | C[C@H](C/C=C/C(C)(C)OC)[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 | 4.0 |
| 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