alpha-Toxicarol
PubChem CID: 442826
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| Compound Synonyms | alpha-Toxicarol, TOXICAROL, 82-09-7, CHEBI:9643, (1S,14S)-11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one, 5-HYDROXYDEQUELIN, CHEMBL508992, SCHEMBL4742046, HY-N7563, LMPK12060027, AKOS032949012, FH157107, CS-0133854, Q27108457 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCC3CCCCC3C2CC2CCC3CCCCC3C21 |
| Np Classifier Class | Isoflavanones, Rotenoids |
| Deep Smiles | COcccOC[C@@H][C@H]c6cc%10OC)))))C=O)ccO6)cC=CCOc6cc%10O)))))C)C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCC3OCCCC3C2OC2COC3CCCCC3C21 |
| Classyfire Subclass | Rotenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 706.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P47199 |
| Iupac Name | (1S,14S)-11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H22O7 |
| Scaffold Graph Node Bond Level | O=C1c2ccc3c(c2OC2COc4ccccc4C12)C=CCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JLTNCZQNGBLBGO-MOPGFXCFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.971 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.91 |
| Synonyms | alpha-toxicarol, toxicarol |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cC=CC, cO, cOC |
| Compound Name | alpha-Toxicarol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 410.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 410.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.011916400000001 |
| Inchi | InChI=1S/C23H22O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,18-19,24H,10H2,1-4H3/t18-,19+/m1/s1 |
| Smiles | CC1(C=CC2=C(O1)C=C(C3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC)O)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Cretica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Amorpha Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cordia Americana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Crotalaria Burhia (Plant) Rel Props:Reference:ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Derris Elliptica (Plant) Rel Props:Reference:ISBN:9788172361266 - 6. Outgoing r'ship
FOUND_INto/from Derris Malaccensis (Plant) Rel Props:Reference:ISBN:9788172361266 - 7. Outgoing r'ship
FOUND_INto/from Eupatorium Riparium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Glycosmis Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Pedicularis Semitorta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Podocarpus Macrophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Scopolia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all