boeravinone C
PubChem CID: 13940641
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| Compound Synonyms | boeravinone C, 4,11,12a-Trihydroxy-9-methoxy-10-methylrotenone, SCHEMBL3318632, LMPK12060046 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCC3CCCCC3C21 |
| Np Classifier Class | Rotenoids |
| Deep Smiles | COcccOCCOccC6C=O)c%10cc%14C))O))))O))cccc6O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2COC3CCCCC3C21 |
| Classyfire Subclass | Rotenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,11,12a-trihydroxy-9-methoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O7 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OC2COc3ccccc3C12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZVSXALWTWGTZSP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2777777777777778 |
| Logs | -3.682 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.441 |
| Synonyms | boeravinone c |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC |
| Compound Name | boeravinone C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 344.3 |
| 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 | -3.7129778 |
| Inchi | InChI=1S/C18H16O7/c1-8-11(23-2)6-12-14(15(8)20)17(21)18(22)9-4-3-5-10(19)16(9)24-7-13(18)25-12/h3-6,13,19-20,22H,7H2,1-2H3 |
| Smiles | CC1=C(C=C2C(=C1O)C(=O)C3(C(O2)COC4=C3C=CC=C4O)O)OC |
| Nring | 4.0 |
| 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 Boerhaavia Diffusa (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Boerhavia Chinensis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Boerhavia Diffusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Boerhavia Erecta (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Boerhavia Procumbens (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Boerhavia Repens (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Borerhavia Diffusa (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Canscora Diffusa (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Ericameria Diffusa (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Hedyotis Diffusa (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Incarvillea Diffusa (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Justicia Diffusa (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Oldenlandia Diffusa (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Turnera Diffusa (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Viola Diffusa (Plant) Rel Props:Reference: