Claussequinone
PubChem CID: 100072
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| Compound Synonyms | Claussequinone, 35878-39-8, 7-Hydroxy-4'-methoxyisoflavanquinone, 2-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)-5-methoxycyclohexa-2,5-diene-1,4-dione, Claussequinone, (3R)-, SCHEMBL571133, PDAKXMIQFUHWQC-UHFFFAOYSA-, CHEBI:177044, LMPK12080051, NSC 331934, 2,5-Cyclohexadiene-1,4-dione, 2-(3,4-dihydro-7-hydroxy-2H-1-benzopyran-3-yl)-5-methoxy-, (R)-, InChI=1/C16H14O5/c1-20-16-7-13(18)12(6-14(16)19)10-4-9-2-3-11(17)5-15(9)21-8-10/h2-3,5-7,10,17H,4,8H2,1H3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C(C2CCC3CCCCC3C2)C1 |
| Np Classifier Class | Pterocarpan |
| Deep Smiles | COC=CC=O)C=CC6=O)))CCOccC6)cccc6)O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1CCC(O)C(C2COC3CCCCC3C2)C1 |
| Classyfire Subclass | Isoflavanquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 519.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)-5-methoxycyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C(C2COc3ccccc3C2)=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PDAKXMIQFUHWQC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -3.105 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.188 |
| Synonyms | claussequinone |
| Esol Class | Soluble |
| Functional Groups | COC1=CC(=O)C(C)=CC1=O, cO, cOC |
| Compound Name | Claussequinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| 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 | -2.7149831714285715 |
| Inchi | InChI=1S/C16H14O5/c1-20-16-7-13(18)12(6-14(16)19)10-4-9-2-3-11(17)5-15(9)21-8-10/h2-3,5-7,10,17H,4,8H2,1H3 |
| Smiles | COC1=CC(=O)C(=CC1=O)C2CC3=C(C=C(C=C3)O)OC2 |
| Nring | 3.0 |
| 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 Dalbergia Candenatensis (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Odorifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all