Chloranthalactone E
PubChem CID: 131676069
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| Compound Synonyms | Chloranthalactone E, 73215-92-6, (1S,7R,8S,9S,10R,12S)-7,8-dihydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one, (1S,7R,8S,9S,10R,12S)-7,8-dihydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo(7.4.0.03,7.010,12)tridec-3-en-5-one, CHEMBL3952211, HY-N10865, MSK180103, AKOS040762598, FS-6866, DA-72166, CS-0637300, (1S,7R,8S,9S,10R,12S)-7,8-dihydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.0(3),?.0(1)?,(1)(2)]tridec-3-en-5-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3C(C)C4CC4C3CC2C1 |
| 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]9O))O))))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C2CC3CC(O)OC3CC2C2CC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 562.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,7R,8S,9S,10R,12S)-7,8-dihydroxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O4 |
| Scaffold Graph Node Bond Level | C=C1C2CC3=CC(=O)OC3CC2C2CC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LJLXBYGPGVKTBK-NRLMIDHWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.84 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.182 |
| Synonyms | chloranthalactone e |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C, CC1=C(C)[C@@](C)(O)OC1=O, CO |
| Compound Name | Chloranthalactone E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| 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 |
| Esol | -1.7182909999999998 |
| Inchi | InChI=1S/C15H18O4/c1-6-8-4-11(8)14(3)9(6)5-10-7(2)12(16)19-15(10,18)13(14)17/h8-9,11,13,17-18H,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]([C@@]2(OC1=O)O)O)C |
| Nring | 4.0 |
| 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 Chloranthus Serratus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Reference:ISBN:9788185042145