Trapezifolixanthone
PubChem CID: 188341
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| Compound Synonyms | Trapezifolixanthone, Trapezifoli-xanthone, 50816-23-4, 5,10-dihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one, DTXSID90198844, 5,10-dihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano(3,2-b)xanthen-6-one, 2H,6H-Pyrano[3,2-b]xanthen-6-one, 5,10-dihydroxy-2,2-dimethyl-12-(3-methyl-2-butenyl)-, SCHEMBL17057006, DTXCID50121335 |
|---|---|
| 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 | CC=CCccOCC)C)C=Cc6ccc%10occO)cccc6c%10=O)))))))))))O)))))))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CC3OCCCC3CC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 676.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,10-dihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H22O5 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2cc3c(cc12)C=CCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWHROXVOOAEFOY-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2608695652173913 |
| Logs | -2.55 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.905 |
| Synonyms | toxyloxanthone a, trapezifolixanthone |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Trapezifolixanthone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.4 |
| 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 | -6.330228800000001 |
| Inchi | InChI=1S/C23H22O5/c1-12(2)8-9-15-20-14(10-11-23(3,4)28-20)19(26)17-18(25)13-6-5-7-16(24)21(13)27-22(15)17/h5-8,10-11,24,26H,9H2,1-4H3 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1OC4=C(C3=O)C=CC=C4O)O)C=CC(O2)(C)C)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 Aster Bellidiastrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Camaldulensis (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Picrasma Javanica (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Ribes Rubrum (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Salvia Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Senecio Vellereus (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all