Isocyclomulberrin
PubChem CID: 5316260
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| Compound Synonyms | Isocyclomulberrin, 152186-79-3, 3,8,10-trihydroxy-9-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one, 6H,7H-(1)Benzopyrano(4,3-b)(1)benzopyran-7-one, 3,8,10-trihydroxy-9-(3-methyl-2-butenyl)-6-(2-methyl-1-propenyl)-, (+)-, 3,8,10-trihydroxy-9-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno(4,3-b)chromen-7-one, 6H,7H-[1]Benzopyrano[4,3-b][1]benzopyran-7-one, 3,8,10-trihydroxy-9-(3-methyl-2-butenyl)-6-(2-methyl-1-propenyl)-, (+)-, CHEMBL485976, DTXSID60934438, CHEBI:178578, LMPK12110934, NSC720090, NSC-720090, 3,8,10-Trihydroxy-9-(3-methylbut-2-en-1-yl)-6-(2-methylprop-1-en-1-yl)-6H,7H-[1]benzopyrano[4,3-b][1]benzopyran-7-one, 3,8,10-trihydroxy-9-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[3,2-c]chromen-7-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C3CCCCC3CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | CC=CCOcccO)ccc6-cc%10c=O)cco6)cccc6O))CC=CC)C)))))O)))))))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC2C3CCCCC3OCC12 |
| Classyfire Subclass | Pyranoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q60795 |
| Iupac Name | 3,8,10-trihydroxy-9-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H24O6 |
| Scaffold Graph Node Bond Level | O=c1c2c(oc3ccccc13)-c1ccccc1OC2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PWHGUSAQRRPLSJ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.24 |
| Logs | -3.135 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.172 |
| Synonyms | isocyclomulberrin |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c=O, cO, cOC, coc |
| Compound Name | Isocyclomulberrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 420.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.152493683870968 |
| Inchi | InChI=1S/C25H24O6/c1-12(2)5-7-15-17(27)11-20-21(23(15)28)24(29)22-19(9-13(3)4)30-18-10-14(26)6-8-16(18)25(22)31-20/h5-6,8-11,19,26-28H,7H2,1-4H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(OC4=C3C=CC(=C4)O)C=C(C)C)O)C |
| Nring | 4.0 |
| 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 Altilis (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Maclura Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all