Isoeuphol
PubChem CID: 472762
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| Compound Synonyms | Isoeuphol, (3s,5r,8r,9r,10r,14s)-17-[(1r)-1,5-dimethylhex-4-enyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,15,16-decahydro-1h-cyclopenta[a]phenanthren-3-ol, (20R)-Dammara-13(17),24-dien-3 beta-ol, (3S,5R,8R,9R,10R,14R)-17-((R)-1,5-Dimethyl-hex-4-enyl)-4,4,8,10,14-pentamethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | CC=CCC[C@H]C=CCC[C@H][C@@][C@@]6CC9))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C)))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 767.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,5R,8R,9R,10R,14S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O |
| Scaffold Graph Node Bond Level | C1=C2CCC3C4CCCCC4CCC3C2CC1 |
| Inchi Key | ISSSGGUZUSDMCE-HDOMBLFPSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | isoeuphoral |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=C(C)C, CC=C(C)C, CO |
| Compound Name | Isoeuphol |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-29(7)23(22)12-13-25-28(6)17-16-26(31)27(4,5)24(28)15-19-30(25,29)8/h10,21,24-26,31H,9,11-19H2,1-8H3/t21-,24+,25-,26+,28+,29-,30-/m1/s1 |
| Smiles | C[C@H](CCC=C(C)C)C1=C2CC[C@@H]3[C@]4(CC[C@@H](C([C@@H]4CC[C@]3([C@@]2(CC1)C)C)(C)C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Tirucalli (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279