kumanon M
PubChem CID: 44559625
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| Compound Synonyms | kumanon M, CHEMBL501527 |
|---|---|
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1900.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (8S,8aR,12aR)-2-(2,4-dihydroxyphenyl)-8-[2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)-4-oxochromen-8-yl]-5-hydroxy-9,9,11-trimethyl-3-(3-methylbut-2-enyl)-8,8a,10,12a-tetrahydroisochromeno[3,4-h]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 10.5 |
| Molecular Formula | C50H48O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWQPZNOGOSHEGB-JKZLFOTOSA-N |
| Fcsp3 | 0.28 |
| Logs | -2.571 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.413 |
| Compound Name | kumanon M |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 840.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 840.315 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 840.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.25475188387097 |
| Inchi | InChI=1S/C50H48O12/c1-22(2)8-12-29-43(58)39-34(55)19-35(56)41(48(39)62-46(29)28-15-11-26(52)18-33(28)54)49-42-31(16-24(5)21-50(42,6)7)38-37(60-49)20-36(57)40-44(59)30(13-9-23(3)4)45(61-47(38)40)27-14-10-25(51)17-32(27)53/h8-11,14-20,31,42,49,51-57H,12-13,21H2,1-7H3/t31-,42-,49+/m0/s1 |
| Smiles | CC1=C[C@@H]2[C@@H]([C@H](OC3=C2C4=C(C(=C3)O)C(=O)C(=C(O4)C5=C(C=C(C=C5)O)O)CC=C(C)C)C6=C(C=C(C7=C6OC(=C(C7=O)CC=C(C)C)C8=C(C=C(C=C8)O)O)O)O)C(C1)(C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients