6-Deoxyjacareubin
PubChem CID: 5281629
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| Compound Synonyms | 6-Deoxyjacareubin, 16265-56-8, 6-Desoxyjacareubin, 6-Dehydroxyjacareubin, Jacareubin, 6-deoxy-, 5,10-dihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one, 2H,6H-Pyrano[3,2-b]xanthen-6-one, 5,10-dihydroxy-2,2-dimethyl-, CHEBI:2183, 5,10-dihydroxy-2,2-dimethyl-pyrano[3,2-b]xanthen-6-one, 5,10-Dihydroxy-2,2-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-one, AC1NQYRP, CHEMBL457949, DTXSID00167420, GLXC-27370, HY-N2707, AKOS032948332, CS-0023173, C10059, Q27105575, 1,5-dihydroxy-2^,^,2^,^-dimethylpyrano-5^,^,6^,^:2,3-xanthone, J167.440D1,5-Dihydroxy-6',6'-dimethylpyrano[2',3':3,2]xanthone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CC3CCCCC3CC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | OccC=CCOc6ccc%10c=O)cco6)cO)ccc6))))))))))))C)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CC3OCCCC3CC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,10-dihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H14O5 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2cc3c(cc12)C=CCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NHNIESSJWQBRJW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.555 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.953 |
| Synonyms | 6-deoxyjacareubin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cO, cOC, coc |
| Compound Name | 6-Deoxyjacareubin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 310.3 |
| 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 |
| Esol | -4.904425782608695 |
| Inchi | InChI=1S/C18H14O5/c1-18(2)7-6-9-12(23-18)8-13-14(15(9)20)16(21)10-4-3-5-11(19)17(10)22-13/h3-8,19-20H,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=CC=C4)O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Inophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Calophyllum Polyanthum (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Crocus Sieberi (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Eugenia Myrcianthes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Garcinia Nigrolineata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15678383 - 8. Outgoing r'ship
FOUND_INto/from Gynochthodes Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Jacobaea Persoonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Maclura Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Maclura Pomifera (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 12. Outgoing r'ship
FOUND_INto/from Manihot Esculenta (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/22157579 - 13. Outgoing r'ship
FOUND_INto/from Montanoa Karwinskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Rosa Roxburghii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Salix Matsudana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Strychnos Decussata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Verbena Bonariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all