Ventiloquinone K
PubChem CID: 44584756
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Ventiloquinone K, CHEMBL516573 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC3CCCCC3CC2C1C |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | COC=CO)ccC=O)C6=O)))cO)ccc6OC)))CCOC6C)))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1CCC2CC3CCOCC3CC2C1O |
| Classyfire Subclass | Naphthopyranones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 583.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,10-dihydroxy-5,7-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H18O7 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2cc3c(cc2C1=O)COCC3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CYVPNPKVZHZTRD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4117647058823529 |
| Logs | -3.037 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.954 |
| Synonyms | ventiloquinone k |
| Esol Class | Soluble |
| Functional Groups | COC, COC1=C(O)ccC(=O)C1=O, cO, cOC |
| Compound Name | Ventiloquinone K |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 334.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0494087999999997 |
| Inchi | InChI=1S/C17H18O7/c1-6-5-8-9(7(2)24-6)12(18)10-11(16(8)22-3)14(20)17(23-4)15(21)13(10)19/h6-7,18,20H,5H2,1-4H3 |
| Smiles | CC1CC2=C(C(O1)C)C(=C3C(=C2OC)C(=C(C(=O)C3=O)OC)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Esenbeckia Leiocarpa (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Mercurialis Leiocarpa (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Psychotria Leiocarpa (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Ventilago Calycina (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Ventilago Calyculata (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Ventilago Denticulata (Plant) Rel Props:Reference:ISBN:9788185042138 - 7. Outgoing r'ship
FOUND_INto/from Ventilago Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Ventilago Maderaspatana (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Ventilago Madraspatana (Plant) Rel Props:Reference: