(1S,2R,5R,7S,10R,11R,14R,15S,20R)-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosane-7,16-diol
PubChem CID: 101324856
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| 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)CCC1C2CCC2C3CCCCC34CCC12C4 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | CC=CCCO[C@][C@H]C6C)O))[C@H]CC[C@H][C@@][C@@]6C9)CO%10)))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCOC34CC12CO4 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2R,5R,7S,10R,11R,14R,15S,20R)-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosane-7,16-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O4 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC2C3CCCOC34CC12CO4 |
| Inchi Key | XXMXKZMQNIHTRQ-KUZIZKBRSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | pseudojujubogenin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, CO[C@](C)(C)OC |
| Compound Name | (1S,2R,5R,7S,10R,11R,14R,15S,20R)-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosane-7,16-diol |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| 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/C30H48O4/c1-18(2)14-19-15-33-30-16-29(17-34-30)20(24(30)28(19,7)32)8-9-22-26(5)12-11-23(31)25(3,4)21(26)10-13-27(22,29)6/h14,19-24,31-32H,8-13,15-17H2,1-7H3/t19?,20-,21+,22-,23+,24+,26+,27-,28?,29+,30-/m1/s1 |
| Smiles | CC(=CC1CO[C@]23C[C@]4(CO2)[C@@H]([C@H]3C1(C)O)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)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 Bacopa Monnieri (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21413093