Vitedoin B
PubChem CID: 11771639
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| Compound Synonyms | VITEDOIN B, [(2S,4aS,5R,6R,8aS)-1,1,4a,6-tetramethyl-5'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-yl] acetate, ((2S,4aS,5R,6R,8aS)-1,1,4a,6-tetramethyl-5'-oxospiro(3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane)-2-yl) acetate, CHEMBL505801, 819861-42-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2(CCCC3CCCCC32)C1 |
| Deep Smiles | CC=O)O[C@H]CC[C@][C@H]C6C)C))CC[C@H][C@]6CCC=O)O5)))))C)))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1CCC2(CCCC3CCCCC32)O1 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 525.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,4aS,5R,6R,8aS)-1,1,4a,6-tetramethyl-5'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H30O4 |
| Scaffold Graph Node Bond Level | O=C1CCC2(CCCC3CCCCC32)O1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HBMMUGYRQKNIBQ-SZQWKIALSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8947368421052632 |
| Logs | -4.415 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.37 |
| Synonyms | vitedoin b |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC |
| Compound Name | Vitedoin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.271259000000001 |
| Inchi | InChI=1S/C19H30O4/c1-12-6-7-14-17(3,4)15(22-13(2)20)8-10-18(14,5)19(12)11-9-16(21)23-19/h12,14-15H,6-11H2,1-5H3/t12-,14+,15+,18+,19-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@@]([C@@]13CCC(=O)O3)(CC[C@@H](C2(C)C)OC(=O)C)C |
| Nring | 3.0 |
| 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 Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all