Chloranthalactone B
PubChem CID: 15767607
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| Compound Synonyms | Chloranthalactone B, 66395-03-7, (1S,2S,4S,10S,12S,14R)-1,7-Dimethyl-11-methylidene-3,5-dioxapentacyclo[8.4.0.02,4.04,8.012,14]tetradec-7-en-6-one, HY-N10913, CS-0637555, 1,7-dimethyl-11-methylidene-3,5-dioxapentacyclo[8.4.0.02,4.04,8.012,14]tetradec-7-en-6-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3C(C)C4CC4C3C3CC23C1 |
| Np Classifier Class | Cycloeudesmane sesquiterpenoids |
| Deep Smiles | C=C[C@H]C[C@H]3[C@][C@H]6CC=CC)C=O)O[C@]5[C@H]9O3)))))))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C2CC2C2C1CC1CC(O)OC13OC23 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,4S,10S,12S,14R)-1,7-dimethyl-11-methylidene-3,5-dioxapentacyclo[8.4.0.02,4.04,8.012,14]tetradec-7-en-6-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O3 |
| Scaffold Graph Node Bond Level | C=C1C2CC2C2C1CC1=CC(=O)OC13OC23 |
| Inchi Key | ZKAVFYQAEVFXTE-NRLMIDHWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | chloranthalactone b |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC1=C(C)[C@@]2(OC1=O)O[C@H]2C |
| Compound Name | Chloranthalactone B |
| Exact Mass | 244.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 244.28 |
| 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/C15H16O3/c1-6-8-4-11(8)14(3)9(6)5-10-7(2)12(16)17-15(10)13(14)18-15/h8-9,11,13H,1,4-5H2,2-3H3/t8-,9+,11-,13+,14-,15-/m1/s1 |
| Smiles | CC1=C2C[C@H]3C(=C)[C@H]4C[C@H]4[C@@]3([C@H]5[C@@]2(O5)OC1=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042145