Labdane
PubChem CID: 9548711
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| Compound Synonyms | labdane, 561-90-0, CHEBI:36505, DTXSID80429533, (1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene, CHEMBL1087749, DTXCID70380366, Q8214660, 2alpha,3alpha-Dihydroxy-labda-8(17),12(13),14(15)-triene |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | CC[C@H]CC[C@H][C@@H]C)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 316.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H38 |
| Scaffold Graph Node Bond Level | C1CCC2CCCCC2C1 |
| Inchi Key | LEWJAHURGICVRE-AISVETHESA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | labdane, labdanes |
| Esol Class | Poorly soluble |
| Compound Name | Labdane |
| Exact Mass | 278.297 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.297 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 278.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H38/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h15-18H,7-14H2,1-6H3/t15-,16+,17+,18+,20-/m1/s1 |
| Smiles | CC[C@@H](C)CC[C@H]1[C@H](CC[C@@H]2[C@@]1(CCCC2(C)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hedychium Spicatum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19332371 - 2. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:ISBN:9788172362461