Tovophyllin A
PubChem CID: 42645954
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| Compound Synonyms | Tovophyllin A, 40738-44-1, 5,9,11-Trihydroxy-3,3-dimethyl-6,10-bis(3-methyl-2-buten-1-yl)pyrano[3,2-a]xanthen-12(3H)-one, Tovophylline A, CHEMBL479795, SCHEMBL13795114, XT161530, 5,9,11-trihydroxy-3,3-dimethyl-6,10-bis(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCC3CCCCC3C21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | CC=CCccO)cccc6O))c=O)cco6)cCC=CC)C))))ccc6C=CCO6)C)C))))))O)))))))))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2CCC3OCCCC3C21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 864.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P11511 |
| Iupac Name | 5,9,11-trihydroxy-3,3-dimethyl-6,10-bis(3-methylbut-2-enyl)pyrano[3,2-a]xanthen-12-one |
| Prediction Hob | 0.0 |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 7.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H30O6 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2oc2ccc3c(c12)C=CCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ADFJMFQSYNRLEH-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3214285714285714 |
| Logs | -2.335 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.023 |
| Synonyms | tovophyllin a |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Tovophyllin A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 462.5 |
| Gi Absorption | False |
| 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 | -7.643566282352942 |
| Inchi | InChI=1S/C28H30O6/c1-14(2)7-9-16-19(29)13-20-22(23(16)30)25(32)21-17-11-12-28(5,6)34-27(17)24(31)18(26(21)33-20)10-8-15(3)4/h7-8,11-13,29-31H,9-10H2,1-6H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC3=C(C(=C4C(=C3C2=O)C=CC(O4)(C)C)O)CC=C(C)C)O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | 4-prenylated xanthones |
| 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 Cratoxylum Cochinchinense (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Camaldulensis (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Garcinia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Pentadesma Butyracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients;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