Murrayenol
PubChem CID: 73086673
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| Compound Synonyms | Murrayenol, CHEBI:169189, 5-(3,3-dimethyloxiran-2-yl)-3-(3-hydroxy-4,4,10,13,14-pentamethyl-5,6,9,11,12,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl)oxolan-2-ol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C(C3CCC(C4CC4)C3)CCC21 |
| Np Classifier Class | Apotirucallane triterpenoids |
| Deep Smiles | OCOCCC5CCCCC5C)CCCC6=CCCC6C)C=CCC6C)C))O)))))))))))))C)))))))COC3C)C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from roots of Murraya koenigii (curry leaf tree). Murrayenol is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C(C3COC(C4CO4)C3)CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 934.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(3,3-dimethyloxiran-2-yl)-3-(3-hydroxy-4,4,10,13,14-pentamethyl-5,6,9,11,12,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-17-yl)oxolan-2-ol |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O4 |
| Scaffold Graph Node Bond Level | C1=CC2C(CC=C3C2CCC2C3CCC2C2COC(C3CO3)C2)CC1 |
| Inchi Key | IXMBCIFWOAKVNY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | Murrayenol, murrayenol |
| Substituent Name | Polycyclic triterpenoid, Triterpenoid, Cholesterol-skeleton, Cholestane-skeleton, Hydroxysteroid, 3-hydroxysteroid, 3-hydroxy-delta-7-steroid, 3-hydroxy-delta-1-steroid, Steroid, Delta-7-steroid, Delta-1-steroid, Saccharide, Oxolane, Secondary alcohol, Hemiacetal, Oxacycle, Organoheterocyclic compound, Ether, Oxirane, Dialkyl ether, Hydrocarbon derivative, Organooxygen compound, Alcohol, Aliphatic heteropolycyclic compound |
| Esol Class | Poorly soluble |
| Functional Groups | CC1OC1(C)C, CC=C(C)C, CC=CC, CO, COC(C)O |
| Compound Name | Murrayenol |
| Kingdom | Organic compounds |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H46O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,12-13,17-19,21-25,31-32H,9-11,14-16H2,1-7H3 |
| Smiles | CC1(C2CC=C3C(C2(C=CC1O)C)CCC4(C3(CCC4C5CC(OC5O)C6C(O6)(C)C)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:ISBN:9770972795006