Boeravinone D
PubChem CID: 15081178
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| Compound Synonyms | boeravinone D, 3,9,11-trihydroxy-6-methoxy-10-methyl-6H-chromeno(3,4-b)chromen-12-one, 3,9,11-trihydroxy-6-methoxy-10-methyl-6H-chromeno[3,4-b]chromen-12-one, CHEMBL498456, BDBM50018959, 137786-99-3 |
|---|---|
| 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 | COCOcccO)ccc6-cc%10occcO)ccc6c%10=O)))O))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2COC3CCCCC3C21 |
| Classyfire Subclass | Rotenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P56817 |
| Iupac Name | 3,9,11-trihydroxy-6-methoxy-10-methyl-6H-chromeno[3,4-b]chromen-12-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT740 |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H14O7 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3ccccc13)COc1ccccc1-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZESAOJOQKPXOPG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.72 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.902 |
| Synonyms | boeravinone d |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC(c)OC, coc |
| Compound Name | Boeravinone D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 342.3 |
| 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 | -3.825178600000001 |
| Inchi | InChI=1S/C18H14O7/c1-7-10(20)6-12-14(15(7)21)16(22)13-9-4-3-8(19)5-11(9)25-18(23-2)17(13)24-12/h3-6,18-21H,1-2H3 |
| Smiles | CC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(C=C(C=C4)O)OC3OC)O |
| 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 Boerhaavia Verticillata (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Boerhavia Chinensis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Boerhavia Diffusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Boerhavia Erecta (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Boerhavia Procumbens (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Boerhavia Repens (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Borerhavia Diffusa (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Canscora Diffusa (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Ericameria Diffusa (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Hedyotis Diffusa (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Incarvillea Diffusa (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Justicia Diffusa (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Oldenlandia Diffusa (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Turnera Diffusa (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Viola Diffusa (Plant) Rel Props:Reference: