Biyouyanagiol
PubChem CID: 46883482
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| Compound Synonyms | Biyouyanagiol, methyl (1'S,3R,3aS,4'R,7S,7aR)-1',3,7-trihydroxy-3,4',7-trimethyl-4'-(3-methylbut-2-enyl)-3',5'-dioxospiro(1,2,3a,4,6,7a-hexahydroindene-5,2'-cyclopentane)-1'-carboxylate, methyl (1'S,3R,3aS,4'R,7S,7aR)-1',3,7-trihydroxy-3,4',7-trimethyl-4'-(3-methylbut-2-enyl)-3',5'-dioxospiro[1,2,3a,4,6,7a-hexahydroindene-5,2'-cyclopentane]-1'-carboxylate, CHEMBL1081688 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl (1'S,3R,3aS,4'R,7S,7aR)-1',3,7-trihydroxy-3,4',7-trimethyl-4'-(3-methylbut-2-enyl)-3',5'-dioxospiro[1,2,3a,4,6,7a-hexahydroindene-5,2'-cyclopentane]-1'-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C23H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GDPGBAKWURVUOH-KVHWLVKESA-N |
| Fcsp3 | 0.782608695652174 |
| Logs | -4.348 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.069 |
| Compound Name | Biyouyanagiol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3422116000000015 |
| Inchi | InChI=1S/C23H34O7/c1-13(2)7-9-19(3)16(24)22(23(29,17(19)25)18(26)30-6)11-15-14(21(5,28)12-22)8-10-20(15,4)27/h7,14-15,27-29H,8-12H2,1-6H3/t14-,15+,19-,20-,21+,22?,23+/m1/s1 |
| Smiles | CC(=CC[C@]1(C(=O)[C@@](C2(C1=O)C[C@H]3[C@@H](CC[C@@]3(C)O)[C@@](C2)(C)O)(C(=O)OC)O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all