Tigliane
PubChem CID: 154992
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| Compound Synonyms | tigliane, Tiglian, 67707-87-3, (1R,2R,4R,6S,8S,10R,11S,13R,15R)-4,8,12,12,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadecane, (1aS,1bR,3S,4aS,6R,7aR,7bR,8R,9aR)-1,1,3,6,8-pentamethyltetradecahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulene, Phorbols, CHEBI:37526, DTXSID50987054, 1H-Cyclopropa(3,4)benz(1,2-e)azulene, tetradecahydro-1,1,3,6,8-pentamethyl-, (1as-(1aalpha,1bbeta,3beta,4abeta,6beta,7aalpha,7balpha,8alpha,9aalpha))-, Q27117179, 1,1,3,6,8-Pentamethyltetradecahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulene |
|---|---|
| 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 | C1CC2CCCC3C4CC4CCC3C2C1 |
| Np Classifier Class | Tigliane diterpenoids |
| Deep Smiles | C[C@H]C[C@@H]C[C@H]C[C@H]5[C@@H][C@@H]C%10)[C@H][C@H]C3C)C))C[C@H]6C)))))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCCC3C4CC4CCC3C2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 395.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,4R,6S,8S,10R,11S,13R,15R)-4,8,12,12,15-pentamethyltetracyclo[8.5.0.02,6.011,13]pentadecane |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H34 |
| Scaffold Graph Node Bond Level | C1CC2CCCC3C4CC4CCC3C2C1 |
| Inchi Key | CGVXVPQJMYMMIH-HKDZDBKOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | tigliane |
| Esol Class | Poorly soluble |
| Compound Name | Tigliane |
| Exact Mass | 274.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.266 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 274.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H34/c1-11-6-14-7-12(2)9-16-18(15(14)8-11)13(3)10-17-19(16)20(17,4)5/h11-19H,6-10H2,1-5H3/t11-,12+,13-,14+,15-,16-,17-,18-,19+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2C[C@@H](C[C@@H]3[C@@H]([C@@H]2C1)[C@@H](C[C@@H]4[C@H]3C4(C)C)C)C |
| 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 Croton Tiglium (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Triadica Sebifera (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/3433294