[(3S,9S,13R)-9-ethyl-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID: 5316239
Connections displayed (default: 10).
Loading graph...
| 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 | Cycloartane triterpenoids |
| Deep Smiles | COccc/C=C/C=O)O[C@H]CCCCC6C)C))CCC[C@@]6CC))CC[C@]C6C)CCC5CCCC=CC)C)))))C))))))C)))))))))))))))))ccc6O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Classyfire Subclass | Cucurbitacins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3S,9S,13R)-9-ethyl-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 13.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H62O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QVZGAIWUSYVGBJ-HJSCNZPOSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.7317073170731707 |
| Logs | -7.315 |
| Rotatable Bond Count | 10.0 |
| Logd | 6.233 |
| Synonyms | cycloartenyl ferulate |
| Esol Class | Insoluble |
| Functional Groups | CC=C(C)C, c/C=C/C(=O)OC, cO, cOC |
| Compound Name | [(3S,9S,13R)-9-ethyl-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-2,3,5,6,7,8,10,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.465 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.465 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 618.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -11.274613266666666 |
| Inchi | InChI=1S/C41H62O4/c1-10-41-25-24-39(7)30(28(4)13-11-12-27(2)3)22-23-40(39,8)35(41)19-16-31-32(41)17-20-36(38(31,5)6)45-37(43)21-15-29-14-18-33(42)34(26-29)44-9/h12,14-15,18,21,26,28,30-32,35-36,42H,10-11,13,16-17,19-20,22-25H2,1-9H3/b21-15+/t28?,30?,31?,32?,35?,36-,39+,40?,41-/m0/s1 |
| Smiles | CC[C@@]12CC[C@@]3(C(CCC3(C1CCC4C2CC[C@@H](C4(C)C)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)C)C(C)CCC=C(C)C)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all