Calabaxanthone
PubChem CID: 341188
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| Compound Synonyms | Calabaxanthone, 39011-96-6, 5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one, DTXSID40321281, NSC 372808, NSC-372808, 5-Hydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-2H,6H-pyrano[3,2-b]xanthen-6-one, 9CI, 5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2,6-dihydro-1,11-dioxatetracen-6-one, 5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano(3,2-b)xanthen-6-one, 5-Hydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-2H,6H-pyrano(3,2-b)xanthen-6-one, 9ci, NSC372808, Y7Z3U6WUB8, DTXCID40272401, CHEBI:172627, 2H,6H-Pyrano[3,2-b]xanthen-6-one, 5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-buten-1-yl)-, 2H,6H-Pyrano[3,2-b]xanthen-6-one, 5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-, 5-Hydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-buten-1-yl)-2H,6H-pyrano[3,2-b]xanthen-6-one, 8-METHOXY-2,2-DIMETHYL-7-(3-METHYLBUT-2-ENYL)-5-OXIDANYL-PYRANO(3,2-B)XANTHEN-6-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CC3CCCCC3CC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | COcccccc6CC=CC)C)))))c=O)cco6)cccc6O))C=CCO6)C)C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CC3OCCCC3CC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 691.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one |
| Prediction Hob | 1.0 |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H24O5 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2cc3c(cc12)C=CCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PLKQPRRVFTZBAE-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2916666666666667 |
| Logs | -3.197 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 3.915 |
| Synonyms | 5-Hydroxy-8-methoxy-2,2-dimethyl-7-(3-methyl-2-butenyl)-2H,6H-pyrano[3,2-b]xanthen-6-one, 9ci, calabaxanthone |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Calabaxanthone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 392.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -6.540037579310345 |
| Inchi | InChI=1S/C24H24O5/c1-13(2)6-7-14-16(27-5)8-9-17-20(14)23(26)21-19(28-17)12-18-15(22(21)25)10-11-24(3,4)29-18/h6,8-12,25H,7H2,1-5H3 |
| Smiles | CC(=CCC1=C(C=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)OC)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 8-prenylated xanthones |
| Np Classifier Superclass | Xanthones |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Polyanthum (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Crocus Sieberi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eugenia Myrcianthes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Reference:ISBN:9788172363178 - 5. Outgoing r'ship
FOUND_INto/from Gynochthodes Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Jacobaea Persoonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Montanoa Karwinskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Salix Matsudana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Strychnos Decussata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Verbena Bonariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all