Irisquinone
PubChem CID: 5318483
Connections displayed (default: 10).
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| Compound Synonyms | Irisquinone, 56495-82-0, Irisquinone A, Pallasone, UNII-GW0P1VS52W, 2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione, GW0P1VS52W, BRN 2005301, IRISQUINONE [WHO-DD], 6-Methoxy-2-delta(sup 10')-cis-heptadecenyl-1,4-benzoquinone, 2,5-Cyclohexadiene-1,4-dione, 2-(10-heptadecenyl)-6-methoxy-, (Z)-, 6-methoxy-2-(10-heptadecenyl)-1,4-benzoquinone, 2,5-CYCLOHEXADIENE-1,4-DIONE, 2-(10Z)-10-HEPTADECEN-1-YL-6-METHOXY-, NSC614642, Iq-7611, 2-[10(Z)-Heptadecenyl]-6-methoxy-1,4-benzoquinone, CHEMBL461167, SCHEMBL13246144, DTXSID401318175, HY-N7147, NSC-614642, DA-54379, CS-0103044, G89000, 2,4-dione, 2-(10-heptadecenyl)-6-methoxy-, Z-, Q27279311, (Z)-2-(Heptadec-10-en-1-yl)-6-methoxycyclohexa-2,5-diene-1,4-dione |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)CC1 |
| Np Classifier Class | Aromatic polyketides with side chains |
| Deep Smiles | CCCCCC/C=CCCCCCCCCCC=CC=O)C=CC6=O))OC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC(O)CC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 2-[(Z)-heptadec-10-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 8.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H38O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYCCUFKHCNSRIA-HJWRWDBZSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.662 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.832 |
| Synonyms | irisquinone |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=CC, COC1=CC(=O)C=C(C)C1=O |
| Compound Name | Irisquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 374.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.278603000000001 |
| Inchi | InChI=1S/C24H38O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25)20-23(27-2)24(21)26/h8-9,19-20H,3-7,10-18H2,1-2H3/b9-8- |
| Smiles | CCCCCC/C=C\CCCCCCCCCC1=CC(=O)C=C(C1=O)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Iris Lactea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Iris Pallasii (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Iris Pseudacorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all