(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-hydroxy-4-isopropyl-1-methyl-hex-5-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 14161396
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL524098, 24S-Saringosterol, BDBM50041410, (3beta,24r)-stigmasta-5,28-diene-3,24-diol, (3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-hydroxy-4-isopropyl-1-methyl-hex-5-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 710.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P17706, P18031, P30305, P29350, Q06124, P10586, n.a. |
| Iupac Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 7.4 |
| Molecular Formula | C29H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OPGVEUGCNGNPSX-MEBFPAKGSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -5.988 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.755 |
| Compound Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-hydroxy-4-isopropyl-1-methyl-hex-5-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 428.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.7954462000000015 |
| Inchi | InChI=1S/C29H48O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,19-20,22-26,30-31H,1,9-18H2,2-6H3/t20-,22+,23+,24-,25+,26+,27+,28-,29-/m1/s1 |
| Smiles | C[C@H](CC[C@](C=C)(C(C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Caulerpa Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all