Arisanschinin J
PubChem CID: 46883433
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| Compound Synonyms | Arisanschinin J, CHEMBL1079710, 1181216-82-9 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (Z)-1-[(8S,9R,10R)-9,14-dihydroxy-3,4,5,15,16-pentamethoxy-10-methyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl]-2-methylbut-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C27H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IZDJEKHZZLMRAH-CYTORJSWSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.088 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.93 |
| Compound Name | Arisanschinin J |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 486.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 486.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.584192485714287 |
| Inchi | InChI=1S/C27H34O8/c1-9-13(2)22(29)21-16-12-18(31-4)25(33-6)27(35-8)20(16)19-15(10-14(3)23(21)30)11-17(28)24(32-5)26(19)34-7/h9,11-12,14,21,23,28,30H,10H2,1-8H3/b13-9-/t14-,21-,23-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)[C@@H]1[C@@H]([C@@H](CC2=CC(=C(C(=C2C3=C(C(=C(C=C13)OC)OC)OC)OC)OC)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients