CID 91516665
PubChem CID: 91516665
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 97.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCCC21CCC2(CCCC2)C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | O=CO[C@@H]C[C@@H]C)[C@@][C@@][C@@H]6CC)C)[C@H]CC6))OC=O)C))))))C))CC[C@]O5)CCO[C@H]5OC=O)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCCC21CCC2(CCOC2)O1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H38O8 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCCC21CCC2(CCOC2)O1 |
| Inchi Key | WZISBLRBOQCBRZ-ZFGSYAMDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | eucasdin a, leucasdin a |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, COC, COC=O, CO[C@H](C)OC(C)=O |
| Compound Name | CID 91516665 |
| Exact Mass | 466.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 466.6 |
| 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/C25H38O8/c1-15-13-18(30-14-26)20-22(4,5)19(31-16(2)27)7-8-23(20,6)25(15)10-9-24(33-25)11-12-29-21(24)32-17(3)28/h14-15,18-21H,7-13H2,1-6H3/t15-,18-,19+,20+,21+,23+,24+,25-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@@H]2[C@@]([C@@]13CC[C@]4(O3)CCO[C@H]4OC(=O)C)(CC[C@@H](C2(C)C)OC(=O)C)C)OC=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Leucas Cephalotes (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17015972