Pyrocurzerenone
PubChem CID: 12314812
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| Compound Synonyms | Pyrocurzerenone, 20013-75-6, 6,7-Dihydro-1,5,8-trimethylnaphtho[2,1-b]furan, 1,5,8-trimethyl-6,7-dihydrobenzo[e][1]benzofuran, 1,5,8-TRIMETHYL-6H,7H-NAPHTHO[2,1-B]FURAN, Pyrocurzerenon, ZQZ9QA2L5P, CHEBI:173606, DTXSID701249090, MSK180469, AKOS040762254, FS-8724, FP156850, CS-0148859, 1,5,8-trimethyl-6,7-dihydrobenzo[e][1]benzouran, 1,5,8-trimethyl-6,7-dihydrobenzo[e][1]benzoxole, Naphtho[2,1-b]furan, 6,7-dihydro-1,5,8-trimethyl-, Q54805818, 6,7-Dihydro-1,5,8-trimethylnaphtho[2,1-b]-furan, 9CI, Pyrocurzerenone1,5,8-trimethyl-6,7-dihydrobenzo[e][1]benzofuran, 1,5,8-TRIMETHYL-6H,7H-NAPHTHO[2,1-B]FURAN, Pyrocurzerenon |
|---|---|
| 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 |
| Deep Smiles | CC=CccCC6))cC)ccc6cC)co5 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of the rhizomes of Curcuma zedoaria (zedoary) |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1OCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 307.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,5,8-trimethyl-6,7-dihydrobenzo[e][1]benzofuran |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H16O |
| Scaffold Graph Node Bond Level | C1=Cc2c(ccc3occc23)CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JSWOSPDHAFLJHZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.591 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 3.87 |
| Synonyms | 6,7-Dihydro-1,5,8-trimethylnaphtho[2,1-b]-furan, 9CI, 6,7-dihydro-1,5,8-trimethylnaphtho[2,1-b]-Furan, 9ci, pyrocurzerenone |
| Esol Class | Moderately soluble |
| Functional Groups | cC=C(C)C, coc |
| Compound Name | Pyrocurzerenone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 212.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 212.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.1239604 |
| Inchi | InChI=1S/C15H16O/c1-9-4-5-12-10(2)7-14-15(13(12)6-9)11(3)8-16-14/h6-8H,4-5H2,1-3H3 |
| Smiles | CC1=CC2=C(CC1)C(=CC3=C2C(=CO3)C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all