Picroside I
PubChem CID: 6440892
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| Compound Synonyms | Picroside I, 27409-30-9, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate, EINECS 248-445-1, Amphicoside I, Picroside-I, ((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(((1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo(4.4.0.02,4)dec-7-en-10-yl)oxy)oxan-2-yl)methyl (E)-3-phenylprop-2-enoate, ((2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(((1S,2S,4S,5S,6S,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo(4.4.0.0,)dec-7-en-10-yl)oxy)oxan-2-yl)methyl (2E)-3-phenylprop-2-enoic acid, ((2R,3S,4S,5R,6S)-6-(((1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-2,5a,6,6a-tetrahydro-1bH-oxireno(5,6)cyclopenta(1,3-c)pyran-2-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl (E)-3-phenylprop-2-enoate, [(2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{[(1S,2S,4S,5S,6S,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-10-yl]oxy}oxan-2-yl]methyl (2E)-3-phenylprop-2-enoic acid, [(2R,3S,4S,5R,6S)-6-[[(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-2-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate, MFCD29505480, Picroside I (Standard), CHEMBL454577, HY-N0407R, DTXSID101318188, HY-N0407, s3787, AKOS015896740, CCG-269629, MP10467, AS-56345, CS-0008939, P2593, beta-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, 6-(3-phenyl-2-propenoate), (1aS-(1aalpha,1bbeta,2beta(E),5abeta,6beta,6aalpha))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCCC(CC2CCCC3CC4CC4C23)C1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@]O[C@H]3[C@H][C@H][C@@H]6[C@@H]OC=C6)))O[C@@H]O[C@H]COC=O)/C=C/cccccc6)))))))))))[C@H][C@@H][C@H]6O))O))O)))))))))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CCCC(OC2OCCC3CC4OC4C32)O1 |
| Classyfire Subclass | Cinnamic acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 826.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H28O11 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCCC(OC2OC=CC3CC4OC4C32)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XZGPUOQGERGURE-LUVHZPKESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5416666666666666 |
| Logs | -3.608 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.645 |
| Synonyms | 6'-cinnamoylcatalpol, picroside i, picrosides i |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@H](C)O[C@H]1CCC=CO1, C[C@]1(C)O[C@H]1C, c/C=C/C(=O)OC |
| Compound Name | Picroside I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 492.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.792914542857143 |
| Inchi | InChI=1S/C24H28O11/c25-11-24-16-13(17(27)21(24)35-24)8-9-31-22(16)34-23-20(30)19(29)18(28)14(33-23)10-32-15(26)7-6-12-4-2-1-3-5-12/h1-9,13-14,16-23,25,27-30H,10-11H2/b7-6+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1 |
| Smiles | C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4[C@@H](C=CO3)[C@@H]([C@H]5[C@@]4(O5)CO)O)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Kurroo (Plant) Rel Props:Reference:ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Neopicrorhiza Scrophulariiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurroa (Plant) Rel Props:Reference:ISBN:9780387706375 - 4. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all