Pyranojacareubin
PubChem CID: 15307925
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| Compound Synonyms | pyranojacareubin, 78343-62-1, 5,12-dihydroxy-2,2,10,10-tetramethyl-2H,6H,10H-dipyrano[3,2-b:2',3'-i]xanthen-6-one, 4,15-dihydroxy-7,7,19,19-tetramethyl-2,6,20-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,14,16(21),17-octaen-13-one, CHEMBL5278158, CHEBI:66302, 5,12-dihydroxy-2,2,10,10-tetramethyl-2H,6H,10H-dipyrano(3,2-b:2',3'-i)xanthen-6-one, 4,15-dihydroxy-7,7,19,19-tetramethyl-2,6,20-trioxapentacyclo(12.8.0.03,12.05,10.016,21)docosa-1(22),3(12),4,8,10,14,16(21),17-octaen-13-one, DDA34362, BDBM50611903, AKOS040762252, CS-0149587, Q27134844 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CC3CCCCC3CC2CC2CC3CCCCC3CC21 |
| Np Classifier Class | Plant xanthones |
| Deep Smiles | OccC=CCOc6ccc%10c=O)cco6)cO)ccc6)C=CCO6)C)C)))))))))))))))C)C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1C2CC3CCCOC3CC2OC2CC3OCCCC3CC21 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,15-dihydroxy-7,7,19,19-tetramethyl-2,6,20-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,14,16(21),17-octaen-13-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H20O6 |
| Scaffold Graph Node Bond Level | O=c1c2cc3c(cc2oc2cc4c(cc12)C=CCO4)OCC=C3 |
| Inchi Key | ZMJXZBDITYZMTK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | pyranojacareubin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cO, cOC, coc |
| Compound Name | Pyranojacareubin |
| Exact Mass | 392.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H20O6/c1-22(2)8-6-12-14(28-22)10-15-16(17(12)24)18(25)13-9-11-5-7-23(3,4)29-20(11)19(26)21(13)27-15/h5-10,24,26H,1-4H3 |
| Smiles | CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=CC5=C(C=CC(O5)(C)C)C(=C4C3=O)O)C |
| 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 Mesua Ferrea (Plant) Rel Props:Reference:ISBN:9788172362461