Sanggenon B
PubChem CID: 44559963
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| Compound Synonyms | sanggenon B, 1,3,8,10a-tetrahydroxy-2-(5-hydroxy-9-methyl-8-oxatricyclo(7.3.1.02,7)trideca-2(7),3,5,10-tetraen-11-yl)-5a-(3-methylbut-2-enyl)-(1)benzofuro(3,2-b)chromen-11-one, 1,3,8,10a-tetrahydroxy-2-(5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-11-yl)-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one, CHEMBL507430, SCHEMBL17523342, BDBM50377903 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P23219, P35354 |
| Iupac Name | 1,3,8,10a-tetrahydroxy-2-(5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-11-yl)-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one |
| Prediction Hob | 0.0 |
| Target Id | NPT30 |
| Xlogp | 5.2 |
| Molecular Formula | C33H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJKQLIDFFREHGO-UHFFFAOYSA-N |
| Fcsp3 | 0.303030303030303 |
| Logs | -3.133 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.811 |
| Compound Name | Sanggenon B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 570.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.7602256571428585 |
| Inchi | InChI=1S/C33H30O9/c1-16(2)8-9-32-22-7-5-20(35)12-25(22)42-33(32,39)30(38)28-26(41-32)13-23(36)27(29(28)37)18-10-17-14-31(3,15-18)40-24-11-19(34)4-6-21(17)24/h4-8,11-13,15,17,34-37,39H,9-10,14H2,1-3H3 |
| Smiles | CC(=CCC12C3=C(C=C(C=C3)O)OC1(C(=O)C4=C(O2)C=C(C(=C4O)C5=CC6(CC(C5)C7=C(O6)C=C(C=C7)O)C)O)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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 Cathayana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Morus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all