Medicoside J
PubChem CID: 14779974
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| Compound Synonyms | Medicoside J |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 371.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1CC1CCC(CC2CCCCC2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCOCOCCO)CCCC6C)C=O)O)))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)OCOCCCC6OCOCC)CCC6O))O))OCOCCCC6O))O))O))))))))))))O))O)))))))))))))))C)))))C))))))CCC6O))O))O |
| Heavy Atom Count | 75.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from the roots of Medicago sativa (alfalfa). Medicagenic acid 3-O-b-D-glucoside 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester is found in cereals and cereal products. |
| Scaffold Graph Node Level | OC(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2130.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8a-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C52H82O23 |
| Scaffold Graph Node Bond Level | O=C(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 |
| Inchi Key | VHMKOKUNAPLSBJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | Medicagenic acid 3-O-b-D-glucopyranoside 28-O-[b-D-xylopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-a-L-arabinopyranosyl] ester, Medicagenic acid 3-O-b-D-glucoside 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester, 8a-({[3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylate, Medicagenate 3-O-b-D-glucoside 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester, medicoside j |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO, COC(C)OC, COC(C)OC(C)=O |
| Compound Name | Medicoside J |
| Kingdom | Organic compounds |
| Exact Mass | 1074.52 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1074.52 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1075.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C52H82O23/c1-21-38(72-41-35(62)30(57)25(55)19-68-41)34(61)37(64)42(70-21)73-39-31(58)26(56)20-69-44(39)75-46(67)52-14-12-47(2,3)16-23(52)22-8-9-28-48(4)17-24(54)40(74-43-36(63)33(60)32(59)27(18-53)71-43)51(7,45(65)66)29(48)10-11-50(28,6)49(22,5)13-15-52/h8,21,23-44,53-64H,9-20H2,1-7H3,(H,65,66) |
| Smiles | CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpene saponins |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729