Malaccol
PubChem CID: 5319228
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| Compound Synonyms | Malaccol, SCHEMBL6556921, CHEBI:229900, LMPK12060025, 10-hydroxy-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCC3CCCC3C2CC2CCC3CCCCC3C21 |
| Np Classifier Class | Rotenoids |
| Deep Smiles | COcccccc6OC))))OCCC6C=O)ccO6)cccoc5cc9O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C2CCC3OCCC3C2OC2COC3CCCCC3C21 |
| Classyfire Subclass | Rotenoids |
| 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 | 10-hydroxy-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-12-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H16O7 |
| Scaffold Graph Node Bond Level | O=C1c2ccc3occc3c2OC2COc3ccccc3C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WEMVDFMZCALBHH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -4.811 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.273 |
| Synonyms | malaccol |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cO, cOC, coc |
| Compound Name | Malaccol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 368.3 |
| 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 | -4.557425311111112 |
| Inchi | InChI=1S/C20H16O7/c1-23-14-5-10-13(7-15(14)24-2)26-8-16-17(10)19(22)18-11(21)6-12-9(3-4-25-12)20(18)27-16/h3-7,16-17,21H,8H2,1-2H3 |
| Smiles | COC1=C(C=C2C(=C1)C3C(CO2)OC4=C(C3=O)C(=CC5=C4C=CO5)O)OC |
| Nring | 5.0 |
| 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 Alpinia Malaccensis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Malaccensis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Cyperus Malaccensis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Derris Amazonica (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Derris Benthamii (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Derris Brevipes (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Derris Elliptica (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Derris Eriocarpa (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Derris Ferruginea (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Derris Indica (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Derris Malaccensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Derris Reticulata (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Derris Robusta (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Derris Scandens (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Derris Trifoliata (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Derris Uliginosa (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Globba Malaccensis (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Koompassia Malaccensis (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Strychnos Malaccensis (Plant) Rel Props:Reference: