Kadsuphilol A
PubChem CID: 14827760
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| Compound Synonyms | kadsuphilol A, (9R,10R,11R)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene-3,11-diol, 77165-79-8, binankadsurinA, (9R,10R,11R)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo(10.7.0.02,7.014,18)nonadeca-1(19),2,4,6,12,14(18)-hexaene-3,11-diol, CHEMBL447240, G89243, 947256-76-0 |
|---|---|
| Topological Polar Surface Area | 86.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (9R,10R,11R)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene-3,11-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C22H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CWTKKMAJNZCARV-PJYBLOJUSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.926 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.286 |
| Compound Name | Kadsuphilol A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.768053496551724 |
| Inchi | InChI=1S/C22H26O7/c1-10-6-12-7-14(25-3)20(26-4)19(24)16(12)17-13(18(23)11(10)2)8-15-21(22(17)27-5)29-9-28-15/h7-8,10-11,18,23-24H,6,9H2,1-5H3/t10-,11-,18-/m1/s1 |
| Smiles | C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]1C)O)OCO4)OC)O)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Autumnale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kadsura Peltigera (Plant) Rel Props:Source_db:cmaup_ingredients