Stigmasterol acetate
PubChem CID: 6437330
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| Compound Synonyms | STIGMASTEROL ACETATE, 4651-48-3, Stigmasterol 3-Acetate, P5M1K7SCX9, Stigmasteryl acetate, [(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate, Stigmasta-5,22-dien-3.beta.-ol, acetate, stigmasterol 3-O-acetate, UNII-P5M1K7SCX9, NSC-8109, StigAc, 3.beta.-Acetoxystigmasta-5,22-diene, (3beta,22E)-Stigmasta-5,22-dien-3-ol Acetate, 3beta-Acetoxystigmasta-5,22-diene, NSC 8109, Stigmasteryl Acetate, Stigmasta-5,22-dien-3beta-ol Acetate, (3beta,22E)-Stigmasta-5,22-dien-3beta-ol 3-Acetate, EINECS 225-082-7, Stigmasta-5,22-dien-3-beta-yl acetate, SCHEMBL168224, CHEBI:69434, DTXSID301315192, NSC 8109, 5,22-Stigmastadien-3beta-ol 3-acetate, NS00047983, 3beta-Hydroxy-5,22-stigmastadiene 3-acetate, (22E)-stigmasta-5,22-dien-3beta-yl acetate, 5,22-Cholestadien-24beta-ethyl-3beta-ol acetate, Q27137776, 67F299E2-BA2E-47EA-8BC1-B6E2E3FA9380, (3.BETA.,22E)-STIGMASTA-5,22-DIEN-3-OL ACETATE, STIGMASTA-5,22-DIEN-3-OL, 3-ACETATE, (3.BETA.,22E)-, STIGMASTA-5,22-DIEN-3.BETA.-OL, 3-ACETATE, (3.BETA.,22E)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Cholestane steroids, Stigmastane steroids |
| Deep Smiles | CC[C@@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H]C6)OC=O)C)))))))))))))))))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 778.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H50O2 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZEUIYYDWBKERE-ZRODXFKISA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.8387096774193549 |
| Logs | -7.01 |
| Rotatable Bond Count | 7.0 |
| Logd | 6.068 |
| Synonyms | stigmasterol acetate, stigmasteryl acetate |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C, CC(=O)OC, CC=C(C)C |
| Compound Name | Stigmasterol acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 454.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.949281800000003 |
| Inchi | InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-11,20-21,23,25-29H,8,12-19H2,1-7H3/b10-9+/t21-,23-,25+,26+,27-,28+,29+,30+,31-/m1/s1 |
| Smiles | CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C(C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Aerva Lanata (Plant) Rel Props:Reference:ISBN:9788190648912 - 2. Outgoing r'ship
FOUND_INto/from Aloysia Citriodora (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Ambrosia Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cirsium Arvense (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Cordyceps Sinensis (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cynodon Dactylon (Plant) Rel Props:Reference:ISBN:9788185042145 - 7. Outgoing r'ship
FOUND_INto/from Enydra Fluctuans (Plant) Rel Props:Reference:ISBN:9770972795006 - 8. Outgoing r'ship
FOUND_INto/from Lasia Spinosa (Plant) Rel Props:Reference:ISBN:9770972795006 - 9. Outgoing r'ship
FOUND_INto/from Melastoma Malabathricum (Plant) Rel Props:Reference:ISBN:9770972795006 - 10. Outgoing r'ship
FOUND_INto/from Pentas Lanceolata (Plant) Rel Props:Reference:ISBN:9770972795006 - 11. Outgoing r'ship
FOUND_INto/from Prunus Zippeliana (Plant) Rel Props:Reference:ISBN:9788185042145 - 12. Outgoing r'ship
FOUND_INto/from Toddalia Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all