anislactone B
PubChem CID: 45267954
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| Compound Synonyms | anislactone B, CHEMBL561908 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3C4CCC(C)C4CC23C1 |
| Np Classifier Class | Prezizaane sesquiterpenoids |
| Deep Smiles | O=CC[C@@][C@]O5)C)CC[C@]5O)[C@][C@][C@H]8O))C)C=O)OC5))))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1CC23CC4C(O)OCC4C2CCC3O1 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,3S,7S,8S,11S)-2,8-dihydroxy-3,7,11-trimethyl-5,12-dioxatetracyclo[6.6.0.01,11.03,7]tetradecane-4,13-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O6 |
| Scaffold Graph Node Bond Level | O=C1CC23CC4C(=O)OCC4C2CCC3O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QMZMARJPDZSGFF-VSCRVHDNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.903 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.714 |
| Synonyms | anislactone a, anislactone b |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CO, COC(C)=O |
| Compound Name | anislactone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 296.31 |
| 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 | -1.4755777999999995 |
| Inchi | InChI=1S/C15H20O6/c1-11-7-20-10(18)13(11,3)9(17)14-6-8(16)21-12(14,2)4-5-15(11,14)19/h9,17,19H,4-7H2,1-3H3/t9-,11-,12+,13+,14-,15+/m1/s1 |
| Smiles | C[C@]12CC[C@]3([C@]1(CC(=O)O2)[C@@H]([C@@]4([C@]3(COC4=O)C)C)O)O |
| 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 Illicium Anisatum (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Illicium Difengpi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all