13-epi-Dolabradiene
PubChem CID: 91753527
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 13-epi-Dolabradiene, GHYZJFFJSPZRIU-QLVWAUIISA-N |
|---|---|
| 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 | CC1CCCC2C1CCC1CCCCC12 |
| Np Classifier Class | Erythroxylane diterpenoids |
| Deep Smiles | C=C[C@]C)CC[C@@]CC6)CCCC6CCCC6=C))))))C)))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2C1CCC1CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,4aR)-2-ethenyl-2,4a,8a-trimethyl-8-methylidene-1,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32 |
| Scaffold Graph Node Bond Level | C=C1CCCC2C1CCC1CCCCC12 |
| Inchi Key | GHYZJFFJSPZRIU-QLVWAUIISA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 13-epi-dolabradiene |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, C=CC |
| Compound Name | 13-epi-Dolabradiene |
| Exact Mass | 272.25 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.25 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 272.5 |
| 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/C20H32/c1-6-18(3)12-13-20(5)16(14-18)10-11-19(4)15(2)8-7-9-17(19)20/h6,16-17H,1-2,7-14H2,3-5H3/t16?,17?,18-,19?,20-/m1/s1 |
| Smiles | C[C@]1(CC[C@@]2(C(C1)CCC3(C2CCCC3=C)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 Cryptomeria Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1045993 - 2. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.935047