(1S,4aS,6S,7aS)-1-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
PubChem CID: 11431894
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| Compound Synonyms | CHEMBL487695 |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 849.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,4aS,6S,7aS)-1-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Is Pains | False |
| Molecular Formula | C23H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBTSKABIWIUJAS-JJOYARITSA-N |
| Fcsp3 | 0.4782608695652174 |
| Rotatable Bond Count | 7.0 |
| Compound Name | (1S,4aS,6S,7aS)-1-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(4-hydroxybenzoyl)oxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.142 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 494.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 494.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.192440942857144 |
| Inchi | InChI=1S/C23H26O12/c1-9-14(26)6-12-13(20(29)30)8-32-22(16(9)12)35-23-19(18(28)17(27)15(7-24)33-23)34-21(31)10-2-4-11(25)5-3-10/h2-5,8,12,14-19,22-28H,1,6-7H2,(H,29,30)/t12-,14+,15-,16-,17-,18+,19-,22+,23+/m1/s1 |
| Smiles | C=C1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=C(C=C4)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Altissima (Plant) Rel Props:Source_db:cmaup_ingredients