Crotophorbolone
PubChem CID: 102259583
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| Compound Synonyms | Crotophorbolone, BSVMBYATENQPHV-XFZRQYKWSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2C(CCCC3C(C)CCC32)C1 |
| Np Classifier Class | Daphnane diterpenoids, Tetracyclic diterpenoids |
| Deep Smiles | OCC=C[C@H][C@H]C=C)C))C=O)C[C@H][C@@]6C[C@@]C%11)O)C=O)C=C5)C)))))O))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCCC3C(O)CCC32)C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aR,6aS,7R,10R,10aR)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,10-dimethyl-7-prop-1-en-2-yl-4,6a,7,9,10,10b-hexahydrobenzo[e]azulene-3,8-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O5 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(C=CCC3C(=O)C=CC32)C1 |
| Inchi Key | BSVMBYATENQPHV-XFZRQYKWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | crotophorbolone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=CC, CC(C)=O, CC1=CCCC1=O, CO |
| Compound Name | Crotophorbolone |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O5/c1-10(2)17-14-7-13(9-21)8-19(24)16(5-11(3)18(19)23)20(14,25)12(4)6-15(17)22/h5,7,12,14,16-17,21,24-25H,1,6,8-9H2,2-4H3/t12-,14+,16?,17+,19-,20-/m1/s1 |
| Smiles | C[C@@H]1CC(=O)[C@H]([C@H]2[C@]1(C3C=C(C(=O)[C@]3(CC(=C2)CO)O)C)O)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:9788171360536