Sanggenon D
PubChem CID: 9987332
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| Compound Synonyms | Sanggenon D, CHEMBL464610, 81422-93-7, 2-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one, 2-((1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl)-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-(1)benzofuro(3,2-b)chromen-11-one, SCHEMBL17675512, BDBM50377904 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CC(C3CCCC(C4CCCCC4)C3C(C)C3CCCCC3)CCC2CC2C3CCCCC3CC12 |
| Np Classifier Class | Chalcones, Dihydroflavonols |
| Deep Smiles | CC=CCCOccC5O)OccC9=O))cO)ccc6)O))[C@H]C=CC)C[C@H][C@@H]6C=O)cccccc6O)))O)))))))cccccc6O)))O))))))))))))))))cccc6)O))))))))))C |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | OC1C2CC(C3CCCC(C4CCCCC4)C3C(O)C3CCCCC3)CCC2OC2C3CCCCC3OC12 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a., P23219, P35354 |
| Iupac Name | 2-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT30, NPT31 |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H36O12 |
| Scaffold Graph Node Bond Level | O=C1c2cc(C3C=CCC(c4ccccc4)C3C(=O)c3ccccc3)ccc2OC2c3ccccc3OC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SUOXGDJCEWTZIZ-HCEROAJISA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.25 |
| Logs | -2.877 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.034 |
| Synonyms | sanggenone d |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=CC, CC=C(C)C, cC(C)=O, cO, cOC, cOC(c)(C)O |
| Compound Name | Sanggenon D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 708.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 708.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 708.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -8.173777661538463 |
| Inchi | InChI=1S/C40H36O12/c1-18(2)10-11-39-38(49)35-32(52-40(39,50)27-9-6-22(43)16-31(27)51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26-,33-,39?,40?/m0/s1 |
| Smiles | CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)CC=C(C)C)O)O |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Morus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all