Olean-12-ene-3,16-diol, 28,29-epoxy-29-methoxy-, (3beta,16alpha,20beta)-
PubChem CID: 156442
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| Compound Synonyms | 73947-05-4, Olean-12-ene-3,16-diol, 28,29-epoxy-29-methoxy-, (3beta,16alpha,20beta)-, Pridentigenin B, DTXSID50995174, 73990-16-6, 29-Methoxy-28,29-epoxyolean-12-ene-3,16-diol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C1CCC13CCCC(CC1)CC23 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | COCOC[C@]CC[C@]7C)C[C@@H]6C=CC[C@H][C@@][C@@]6C[C@H]%14O)))C))C)CCC[C@]6C)CC[C@@H]C6C)C))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C1CCC13CCC(COC1)CC23 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 927.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2R,4S,5R,10S,13R,14R,18R,20R)-21-methoxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-ene-2,10-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H50O4 |
| Scaffold Graph Node Bond Level | C1=C2C(CCC34CCC(COC3)CC24)C2CCC3CCCCC3C2C1 |
| Inchi Key | IYCGYNCOJVAGQX-LKMCRQILSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | pridentigenin b |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)OC |
| Compound Name | Olean-12-ene-3,16-diol, 28,29-epoxy-29-methoxy-, (3beta,16alpha,20beta)- |
| Exact Mass | 486.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 486.7 |
| 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/C31H50O4/c1-26(2)21-10-13-29(5)22(28(21,4)12-11-23(26)32)9-8-19-20-16-27(3)14-15-31(20,18-35-25(27)34-7)24(33)17-30(19,29)6/h8,20-25,32-33H,9-18H2,1-7H3/t20-,21?,22-,23+,24-,25?,27-,28+,29-,30-,31-/m1/s1 |
| Smiles | C[C@]12CC[C@@]3(COC1OC)[C@H](C2)C4=CC[C@@H]5[C@]6(CC[C@@H](C(C6CC[C@]5([C@@]4(C[C@H]3O)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 Primula Denticulata (Plant) Rel Props:Reference:ISBN:9788185042114