(5R)-1,8,10-trihydroxy-2,9-bis(3-methylbut-2-enyl)-5-prop-1-en-2-yl-5,6-dihydrobenzo[c]xanthene-3,4,7-trione
PubChem CID: 46887814
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C(C)C4CCCCC4CC32)C1C |
| Np Classifier Class | Flavones |
| Deep Smiles | CC=CCC=CO)C=CC=O)C6=O)))[C@H]Ccc6occcO)ccc6c%10=O)))O))CC=CC)C))))))))))))C=C)C)))))))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C(O)C4CCCCC4OC32)C1O |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5R)-1,8,10-trihydroxy-2,9-bis(3-methylbut-2-enyl)-5-prop-1-en-2-yl-5,6-dihydrobenzo[c]xanthene-3,4,7-trione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H30O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=C(CCc3c2oc2ccccc2c3=O)C1=O |
| Inchi Key | RITJEVMEGJQWAA-GOSISDBHSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | artonin o |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, c=O, cC1=C(C)C(=O)C(=O)C(C)=C1O, cO, coc |
| Compound Name | (5R)-1,8,10-trihydroxy-2,9-bis(3-methylbut-2-enyl)-5-prop-1-en-2-yl-5,6-dihydrobenzo[c]xanthene-3,4,7-trione |
| Exact Mass | 502.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 502.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H30O7/c1-13(2)7-9-16-20(31)12-21-23(25(16)32)27(34)19-11-18(15(5)6)22-24(30(19)37-21)26(33)17(10-8-14(3)4)28(35)29(22)36/h7-8,12,18,31-33H,5,9-11H2,1-4,6H3/t18-/m1/s1 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C[C@@H](C4=C3C(=C(C(=O)C4=O)CC=C(C)C)O)C(=C)C)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Rigidus (Plant) Rel Props:Reference:ISBN:9788185042145