Dihydropyrocurzerenone
PubChem CID: 91734838
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| Compound Synonyms | Dihydropyrocurzerenone, 59462-26-9, Pyrocurzerenone, dihydro-, (8R)-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran, (R)-1,5,8-Trimethyl-6,7,8,9-tetrahydronaphtho[2,1-b]furan, Naphtho[2,1-b]furan, 6,7,8,9-tetrahydro-1,5,8-trimethyl-, (8R)-, (R)-1,5,8-Trimethyl-6,7,8,9-tetrahydronaphtho(2,1-b)furan, (8R)-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo(e)(1)benzofuran, Naphtho(2,1-b)furan, 6,7,8,9-tetrahydro-1,5,8-trimethyl-, (8R)-, HY-N8757, AKOS040761627, CS-0149026, Q54805763 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 13.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCC12 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | C[C@@H]CCccC6)ccC)coc5cc9C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1OCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 262.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (8R)-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H18O |
| Scaffold Graph Node Bond Level | c1cc2c3c(ccc2o1)CCCC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GWQCNWWIXOLIAV-SECBINFHSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4666666666666667 |
| Logs | -6.286 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.458 |
| Synonyms | dihydropyrocurzerenone |
| Esol Class | Moderately soluble |
| Functional Groups | coc |
| Compound Name | Dihydropyrocurzerenone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 214.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 214.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.533359599999999 |
| Inchi | InChI=1S/C15H18O/c1-9-4-5-12-10(2)7-14-15(13(12)6-9)11(3)8-16-14/h7-9H,4-6H2,1-3H3/t9-/m1/s1 |
| Smiles | C[C@@H]1CCC2=C(C1)C3=C(C=C2C)OC=C3C |
| 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 Angelica Genuflexa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Calpurnia Aurea (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Reference:ISBN:9788171360536 - 4. Outgoing r'ship
FOUND_INto/from Dictamnus Angustifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Prunus Puddum (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all