Tovophyllin B
PubChem CID: 509268
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| Compound Synonyms | Tovophyllin B, 864516-32-5, 10,22-dihydroxy-7,7,18,18-tetramethyl-11-(3-methylbut-2-en-1-yl)-8,13,17-trioxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(22),3,5,9,11,14,16(21),19-octaen-2-one, 10,22-dihydroxy-7,7,18,18-tetramethyl-11-(3-methylbut-2-enyl)-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,9,11,14,16(21),19-octaen-2-one, 10,22-dihydroxy-7,7,18,18-tetramethyl-11-(3-methylbut-2-en-1-yl)-8,13,17-trioxapentacyclo(12.8.0.0^(3,12).0^(4,9).0^(16,21))docosa-1(22),3,5,9,11,14,16(21),19-octaen-2-one, 10,22-dihydroxy-7,7,18,18-tetramethyl-11-(3-methylbut-2-enyl)-8,13,17-trioxapentacyclo(12.8.0.03,12.04,9.016,21)docosa-1(22),3,5,9,11,14,16(21),19-octaen-2-one, CHEBI:191764, DTXSID101317609, 10H-Dipyrano[2,3-i:3',2'-a]xanthen-14(3H)-one, 5,13-dihydroxy-3,3,10,10-tetramethyl-6-(3-methyl-2-butenyl)-, 5,13-Dihydroxy-3,3,10,10-tetramethyl-6-(3-methyl-2-butenyl)-2H-dipyrano[2,3-a:2',3'-i]xanthen-14-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CC3CCCCC3CC2CC2CCC3CCCCC3C21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | CC=CCccO)cOCC)C)C=Cc6cc%10occcOCC)C)C=Cc6cc%10c%14=O)))O)))))))))))))))))))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Benzopyrans |
| Description | Constituent of Garcinia mangostana (mangosteen). Tovophyllin B is found in fruits and purple mangosteen. |
| Scaffold Graph Node Level | OC1C2CC3CCCOC3CC2OC2CCC3OCCCC3C21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 912.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10,22-dihydroxy-7,7,18,18-tetramethyl-11-(3-methylbut-2-enyl)-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,5,9,11,14,16(21),19-octaen-2-one |
| Prediction Hob | 0.0 |
| Class | Benzopyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.6 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 1-benzopyrans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H28O6 |
| Scaffold Graph Node Bond Level | O=c1c2cc3c(cc2oc2ccc4c(c12)C=CCO4)OCC=C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NKTLGMPGRFCLNF-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3214285714285714 |
| Logs | -2.202 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.594 |
| Synonyms | 5,13-Dihydroxy-3,3,10,10-tetramethyl-6-(3-methyl-2-butenyl)-2H-dipyrano[2,3-a:2',3'-i]xanthen-14-one, tovophyllin b |
| Substituent Name | 4-prenylated xanthone, Pyranoxanthone, Pyranochromene, 2,2-dimethyl-1-benzopyran, Chromone, Pyranone, Alkyl aryl ether, Benzenoid, Pyran, Heteroaromatic compound, Vinylogous acid, Oxacycle, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cC=CC, cO, cOC, coc |
| Compound Name | Tovophyllin B |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 460.5 |
| 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 | -7.353567082352942 |
| Inchi | InChI=1S/C28H28O6/c1-14(2)7-8-17-23(30)26-16(10-12-28(5,6)34-26)20-24(31)21-19(32-25(17)20)13-18-15(22(21)29)9-11-27(3,4)33-18/h7,9-13,29-30H,8H2,1-6H3 |
| Smiles | CC(=CCC1=C2C(=C3C=CC(OC3=C1O)(C)C)C(=O)C4=C(C5=C(C=C4O2)OC(C=C5)(C)C)O)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| 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;fooddb_chem_all;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Garcinia Morella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all