Asperulosidic acid
PubChem CID: 11968867
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| Compound Synonyms | Asperulosidic acid, 25368-11-0, CHEMBL460030, (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid, Asperuloside acid, Asperulosidic Acid (Standard), SCHEMBL422107, MEGxp0_000737, ACon1_001484, HY-N6246R, CHEBI:167730, DTXSID201315882, HY-N6246, BDBM50202632, MSK178134, AKOS037514940, FA74103, FS-7513, NCGC00180458-01, NCGC00180458-02, AC-34118, DA-71081, Asperulosidic acid, >=90% (LC/MS-ELSD), CS-0032781, NS00097032, BRD-K47416262-001-01-9, (1S,4AS,5S,7AS)-7-[(ACETYLOXY)METHYL]-5-HYDROXY-1-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-1H,4AH,5H,7AH-CYCLOPENTA[C]PYRAN-4-CARBOXYLIC ACID, Asperulosidic acid(1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid, Asperuloside acid, CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1.ALPHA.-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A.ALPHA.,5,7A.ALPHA.-TETRAHYDRO-5.BETA.-HYDROXY-7-(HYDROXYMETHYL)-, 7-ACETATE, CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 7-((ACETYLOXY)METHYL)-1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,7A-TETRAHYDRO-5-HYDROXY-, (1S,4AS,5S,7AS)-, CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 7-((ACETYLOXY)METHYL)-1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,5,7A-TETRAHYDRO-5-HYDROXY-, (1S-(1.ALPHA.,4A.ALPHA.,5.BETA.,7A.ALPHA.))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCC32)CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C[C@@H]5O)))COC=O)C)))))))C=O)O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2OCCC3CCCC32)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P00690 |
| Iupac Name | (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H24O12 |
| Scaffold Graph Node Bond Level | C1=CC2C(C=COC2OC2CCCCO2)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DGDWCRWJRNMRKX-DILZHRMZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -0.753 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.367 |
| Synonyms | asperulosidic, asperulosidic acid |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=CC, CO, COC(C)=O, CO[C@H](C)O[C@H]1CCC(C(=O)O)=CO1 |
| Compound Name | Asperulosidic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 432.4 |
| 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 | -0.042743600000000714 |
| Inchi | InChI=1S/C18H24O12/c1-6(20)27-4-7-2-9(21)12-8(16(25)26)5-28-17(11(7)12)30-18-15(24)14(23)13(22)10(3-19)29-18/h2,5,9-15,17-19,21-24H,3-4H2,1H3,(H,25,26)/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1 |
| Smiles | CC(=O)OCC1=C[C@@H]([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)O)O |
| Nring | 3.0 |
| 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 Galium Aparine (Plant) Rel Props:Reference:ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Oldenlandia Corymbosa (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042114; ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Oldenlandia Diffusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rubia Tinctorum (Plant) Rel Props:Reference:ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Spermacoce Verticillata (Plant) Rel Props:Reference:ISBN:9788172360481