2-(1,4-Dihydroxycyclohexa-2,5-dien-1-yl)-5-hydroxy-7-methoxychromen-4-one
PubChem CID: 101654191
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Deep Smiles | COcccO)ccc6)occc6=O)))CO)C=CCC=C6))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,4-dihydroxycyclohexa-2,5-dien-1-yl)-5-hydroxy-7-methoxychromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O6 |
| Scaffold Graph Node Bond Level | O=c1cc(C2C=CCC=C2)oc2ccccc12 |
| Inchi Key | QGWPJKZWGKFVHY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | protogenkwanin |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CO, c=O, cO, cOC, coc |
| Compound Name | 2-(1,4-Dihydroxycyclohexa-2,5-dien-1-yl)-5-hydroxy-7-methoxychromen-4-one |
| Exact Mass | 302.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 302.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H14O6/c1-21-10-6-11(18)15-12(19)8-14(22-13(15)7-10)16(20)4-2-9(17)3-5-16/h2-9,17-18,20H,1H3 |
| Smiles | COC1=CC(=C2C(=C1)OC(=CC2=O)C3(C=CC(C=C3)O)O)O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Arvense (Plant) Rel Props:Reference:ISBN:9788185042145