Allobetulin
PubChem CID: 11080733
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| Compound Synonyms | Allobetulin, Allobetulinol, 1617-72-7, (+)-Allobetulin, NSC 50902, 19,28-Epoxyoleanan-3-ol (3beta,18alpha,19beta)-, CHEBI:79776, (1R,4R,5R,8R,10S,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-ol, Oleanan-3-ol, 19,28-epoxy-, (3beta,18alpha,19beta)-, Allobetuline, 3.beta.-Hydroxyallobetulane, 4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo(17.3.2.01,18.04,17.05,14.08,13)tetracosan-10-ol, 4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-ol, (3beta,18alpha)-19,28-epoxyoleanan-3-ol, 3beta-Hydroxyallobetulane, 18.alpha.-Oleanan-3.beta.-ol, 19.beta.,28-epoxy-, CHEMBL496855, SCHEMBL5794507, BZNIIOGSANMIET-HWNNWUPFSA-N, 18alpha-Oleanan-3beta-ol, 19beta,28-epoxy-, (3beta,18alpha,19beta)-19,28-Epoxyoleanan-3-ol, Q27148910 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C1CCC13CCCC(CC1)C23 |
| Np Classifier Class | Lupane triterpenoids, Oleanane triterpenoids |
| Deep Smiles | O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@][C@@H]6[C@@H]OC5))CC)C)CC6)))))))))))))C)))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C1CCC13CCCC(OC1)C23 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,4R,5R,8R,10S,13R,14R,17R,18R,19R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O2 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC2C1CCC13CCCC(OC1)C23 |
| Inchi Key | BZNIIOGSANMIET-HWNNWUPFSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | allobetulin |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC |
| Compound Name | Allobetulin |
| Exact Mass | 442.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 442.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O2/c1-25(2)14-16-30-17-15-28(6)19(23(30)24(25)32-18-30)8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,28)7/h19-24,31H,8-18H2,1-7H3/t19-,20+,21-,22+,23+,24-,27+,28-,29-,30-/m1/s1 |
| Smiles | C[C@@]12CC[C@@]34CCC([C@@H]([C@@H]3[C@H]1CC[C@H]5[C@]2(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)OC4)(C)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 Diospyros Montana (Plant) Rel Props:Reference:ISBN:9788185042145