Stigmasteryl ferulate
PubChem CID: 15056831
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| Compound Synonyms | Stigmasteryl ferulate, Stigmasterol ferulate, 20972-08-1, 2560PXB85N, UNII-2560PXB85N, Stigmasterol, 4-hydroxy-3-methoxycinnamate, [(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] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, Cinnamic acid, 4-hydroxy-3-methoxy-stigmasta-5,22-dien-3beta-yl ester, Stigmasta-5,22-dien-3-ol, 3-(3-(4-hydroxy-3-methoxyphenyl)-2-propenoate), (3beta,22E)-, CINNAMIC ACID, 4-HYDROXY-3-METHOXY-STIGMASTA-5,22-DIEN-3.BETA.-YL ESTER, STIGMASTA-5,22-DIEN-3-OL, 3-(3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOATE), (3.BETA.,22E)-, ((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) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, Stigmasterol Ferulate, 4-hydroxy-3-methoxy-stigmasta-5,22-dien-3ss-yl Ester Cinnamic Acid, 4-Hydroxy-3-methoxycinnamate Stigmasterol, (3ss,22E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoate Stigmasta-5,22-dien-3-ol, Stigmasteryl ferulic acid, CHEMBL3797863, Q27253914 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| 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/cccccc6)OC)))O)))))))))))))))))))))))))C |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | imppat_phytochem;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] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H56O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCC2C(=CCC3C4CCCC4CCC23)C1 |
| Inchi Key | NMWHNQAIHFWROQ-ZJNYQSGUSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | stigmasteryl ferulate |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C, CC=C(C)C, c/C=C/C(=O)OC, cO, cOC |
| Compound Name | Stigmasteryl ferulate |
| Exact Mass | 588.418 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.418 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 588.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C39H56O4/c1-8-28(25(2)3)12-9-26(4)32-15-16-33-31-14-13-29-24-30(19-21-38(29,5)34(31)20-22-39(32,33)6)43-37(41)18-11-27-10-17-35(40)36(23-27)42-7/h9-13,17-18,23,25-26,28,30-34,40H,8,14-16,19-22,24H2,1-7H3/b12-9+,18-11+/t26-,28-,30+,31+,32-,33+,34+,38+,39-/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/C5=CC(=C(C=C5)O)OC)C)C)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:ISBN:9770972795006