Deacetyl asperulosidic acid methyl ester
PubChem CID: 6325021
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| Compound Synonyms | 52613-28-2, Deacetyl asperulosidic acid methyl ester, Methyl deacetylasperulosidate, 6-alpha-Hydroxygeniposide, DEACETYLASPERULOSIDIC ACID METHYL ESTER, 6, A-Hydroxygeniposide, methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate, Methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate, 6alpha-hydroxygeniposide, METHYL (1S,4AS,5S,7AS)-5-HYDROXY-7-(HYDROXYMETHYL)-1-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-1H,4AH,5H,7AH-CYCLOPENTA[C]PYRAN-4-CARBOXYLATE, C17H24O11, CHEMBL463096, HY-N1503R, WSGPLSDARZNMCW-FCVLBCLDSA-N, HY-N1503, s9429, Deacetylasperuloside acid methyl ester, AKOS032962772, CCG-268690, Methyl deacetylasperulosidate (Standard), AC-34628, AS-64493, DA-52378, CS-0017048, 6-Hydroxygeniposide, Deacetylasperulosidic acid methyl ester |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCC32)CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OCC=C[C@@H][C@H][C@@H]5[C@@H]OC=C6C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))O |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2OCCC3CCCC32)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H24O11 |
| Scaffold Graph Node Bond Level | C1=CC2C(C=COC2OC2CCCCO2)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WSGPLSDARZNMCW-FCVLBCLDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7058823529411765 |
| Rotatable Bond Count | 6.0 |
| Synonyms | methyl deacetylasperulosidate |
| Esol Class | Highly soluble |
| Functional Groups | CC(C)=CC, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1 |
| Compound Name | Deacetyl asperulosidic acid methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 404.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | 0.22241839999999968 |
| Inchi | InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3/t8-,9+,10+,11-,12+,13-,14+,16-,17-/m0/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all