(1R,6R,11R,12R,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-hydroxy-7,7,16-trimethyltetracyclo[9.7.0.03,8.012,16]octadec-3(8)-ene-12-carboxylic acid
PubChem CID: 101289791
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3CCC4CCCC4C3CCC2C1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | C[C@@H][C@H]CC[C@@][C@]5C)CC[C@H][C@H]6CCC=CC7)CC[C@H]C6C)C))O)))))))))))))C=O)O))))))CC[C@H]CO)C)C))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CC3CCC4CCCC4C3CCC2C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 859.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,6R,11R,12R,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-hydroxy-7,7,16-trimethyltetracyclo[9.7.0.03,8.012,16]octadec-3(8)-ene-12-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O5 |
| Scaffold Graph Node Bond Level | C1CCC2=C(C1)CCC1C(CCC3CCCC31)C2 |
| Inchi Key | XPLCNZRNTUXDJC-XDRSMLTOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | lyofoligenic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC(C)=C(C)C, CO |
| Compound Name | (1R,6R,11R,12R,15R,16R)-15-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-6-hydroxy-7,7,16-trimethyltetracyclo[9.7.0.03,8.012,16]octadec-3(8)-ene-12-carboxylic acid |
| Exact Mass | 490.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 490.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O5/c1-18(7-11-25(32)28(4,5)35)21-14-16-30(26(33)34)23-10-9-22-19(8-12-24(31)27(22,2)3)17-20(23)13-15-29(21,30)6/h18,20-21,23-25,31-32,35H,7-17H2,1-6H3,(H,33,34)/t18-,20-,21-,23-,24-,25-,29-,30+/m1/s1 |
| Smiles | C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CCC4=C(C3)CC[C@H](C4(C)C)O)C)C(=O)O |
| 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 Lyonia Ovalifolia (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729