4,10-Epizedoarondiol
PubChem CID: 24834047
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| Compound Synonyms | Zedoarondiol, 98644-24-7, 4,10-Epizedoarondiol, 6(1H)-Azulenone, octahydro-1,4-dihydroxy-1,4-dimethyl-7-(1-methylethylidene)-, (1R,3aR,4S,8aS)-, CHEMBL2332880, (3R,3aS,8S,8aR)-3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one, (1R,3aR,4S,8aS)-1,4-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-decahydroazulen-6-one, 2758Q22LPQ, DTXSID501317851, BDBM50429859, AKOS040760767, HY-122915, CS-0090428, (1R,3aR,4S,8aS)-1,4-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-hexahydroazulen-6-one, (1R,3aR,4S,8aS)-Octahydro-1,4-dihydroxy-1,4-dimethyl-7-(1-methylethylidene)-6(1H)-azulenone, 6(1H)-Azulenone, octahydro-1,4-dihydroxy-1,4-dimethyl-7-(1-methylethylidene)-, [1R-(1alpha,3aalpha,4beta,8abeta)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC2CC1C |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CC=CC[C@H][C@H][C@@]CC7=O)))C)O))CC[C@@]5C)O))))))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2CCCC2CCC1O |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 408.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P17706, P18031 |
| Iupac Name | (3R,3aS,8S,8aR)-3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT1210, NPT178 |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O3 |
| Scaffold Graph Node Bond Level | C=C1CC2CCCC2CCC1=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXIKNNOOLCGADE-OSRDXIQISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -3.3 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.897 |
| Synonyms | zedoarondiol, zedoaronediol |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(C)=C(C)C, CO |
| Compound Name | 4,10-Epizedoarondiol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.4125947999999995 |
| Inchi | InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12+,14-,15+/m1/s1 |
| Smiles | CC(=C1C[C@H]2[C@@H](CC[C@@]2(C)O)[C@@](CC1=O)(C)O)C |
| Nring | 2.0 |
| 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 Adiantum Capillus-Veneris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Curcuma Heyneana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Reference:ISBN:9788185042145 - 6. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Fraxinus Quadrangulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Goniothalamus Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Jacobaea Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all