(3beta,5alpha,22E,24S)-Stigmasta-7,22,25-trien-3-ol
PubChem CID: 5321510
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| Compound Synonyms | (3beta,5alpha,22E,24S)-Stigmasta-7,22,25-trien-3-ol, 14-[(3E)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol, 34991-42-9, 14-((3E)-5-ethyl-6-methylhepta-3,6-dien-2-yl)-2,15-dimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadec-9-en-5-ol, LMST01040237, 17-[(3E)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Description | Constituent of Momordica charantia (bitter melon). (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol is found in many foods, some of which are cucumber, bitter gourd, fruits, and watermelon. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-[(3E)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 8.4 |
| Is Pains | False |
| Molecular Formula | C29H46O |
| Prediction Swissadme | 0.0 |
| Inchi Key | IMWBKGMKWXIXEQ-CMDGGOBGSA-N |
| Fcsp3 | 0.7931034482758621 |
| Rotatable Bond Count | 5.0 |
| Synonyms | (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol, (3beta,5alpha,22E,24S)-Stigmasta-7,22,25-trien-3-ol |
| Compound Name | (3beta,5alpha,22E,24S)-Stigmasta-7,22,25-trien-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.355 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 410.355 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 410.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.348253200000002 |
| Inchi | InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,20-23,25-27,30H,2,7,10,12-18H2,1,3-6H3/b9-8+ |
| Smiles | CCC(/C=C/C(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)O)C)C)C(=C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrullus Lanatus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Momordica Charantia (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Trichosanthes Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients