21,22-O-Diangeloyl-3beta,16alpha,28-trihydroxyolean-12-ene
PubChem CID: 21636448
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| Compound Synonyms | CHEMBL1094676, BDBM50317506, 21,22-O-Diangeloyl-3beta,16alpha,28-trihydroxyolean-12-ene |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | C/C=CC=O)O[C@H][C@H]OC=O)/C=CC))/C))))CC)C)C[C@@H][C@@]6CO))[C@H]O)C[C@@]C6=CC[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C))))))))))))/C |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H62O7 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Inchi Key | UWVCGANXBDMPOF-MUGRVRNSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 21,22-diangeloyl-barringtogenol-c |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C(=O)OC, CC=C(C)C, CO |
| Compound Name | 21,22-O-Diangeloyl-3beta,16alpha,28-trihydroxyolean-12-ene |
| Exact Mass | 654.45 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.45 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 654.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H62O7/c1-12-23(3)33(44)46-31-32(47-34(45)24(4)13-2)40(22-41)26(20-35(31,5)6)25-14-15-28-37(9)18-17-29(42)36(7,8)27(37)16-19-38(28,10)39(25,11)21-30(40)43/h12-14,26-32,41-43H,15-22H2,1-11H3/b23-12-,24-13-/t26-,27-,28+,29-,30+,31-,32-,37-,38+,39+,40-/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)O)CO)(C)C)OC(=O)/C(=C\C)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Dodonaea Viscosa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279