alpha-L-Arabinopyranoside, (3beta,16beta,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-beta-D-xylopyranosyl-(1->2)-O-(O-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->3))-
PubChem CID: 131751658
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| Compound Synonyms | Hovenoside G, 55466-01-8, alpha-L-Arabinopyranoside, (3beta,16beta,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-beta-D-xylopyranosyl-(1->2)-O-(O-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->3))-, alpha-L-Arabinopyranoside, (3beta,16beta,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-beta-D-xylopyranosyl-(1->2)-O-[O-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->3)]-, gadolinium(+3) cation, CHEBI:180856, DTXSID501099396, 2-[4,5-dihydroxy-2-[5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol, I+/--L-Arabinopyranoside, (3I(2),16I(2),23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-I(2)-D-xylopyranosyl-(1a2)-O-[O-I(2)-D-xylopyranosyl-(1a2)-I(2)-D-glucopyranosyl-(1a3)]- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 315.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC67CCC54C7)C3)C2CC2CCCCC2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCOCOCCO)COCC6OCOCCCC6O))O))O)))))))OCCCCCC6C)C))CCCC6CCCC6COCC5)C6CC)O)CCO6)C=CC)C)))))))))))))))C)))))C))))))))))))CCC6O))O))OCOCCCC6O))O))O |
| Heavy Atom Count | 72.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of leaves of Hovenia dulcis (raisin tree). Hovenoside G is found in fruits. |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2OC2CCCCO2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1980.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4,5-dihydroxy-2-[5-hydroxy-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C51H82O21 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCOC2OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2OC2CCCCO2)OC1 |
| Inchi Key | QVKNFOCNXKZPMO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | (2R,3R,4R,5S)-6-methylaminohexane-1,2,3,4,5-pentol, Gadolinium-dtpa, gadolinium(+3) cation, Gadopentetate dimeglumine, Gadopentetate dimeglumine (jan/usp), Gadopentetate dimeglumine [usan], GD-dtpa, Hovenoside G, Magnevist, Magnevist (TN), Meglumine gadopentetate, hovenoside g |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)(C)OC, COC(C)OC |
| Compound Name | alpha-L-Arabinopyranoside, (3beta,16beta,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-beta-D-xylopyranosyl-(1->2)-O-(O-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->3))- |
| Exact Mass | 1030.53 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1030.53 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1031.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C51H82O21/c1-22(2)14-23-15-49(7,62)41-24-8-9-30-47(5)12-11-31(46(3,4)29(47)10-13-48(30,6)50(24)20-51(41,72-23)66-21-50)68-44-40(71-43-37(61)33(57)26(54)18-64-43)38(27(55)19-65-44)69-45-39(35(59)34(58)28(16-52)67-45)70-42-36(60)32(56)25(53)17-63-42/h14,23-45,52-62H,8-13,15-21H2,1-7H3 |
| Smiles | CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(CO1)O)O)O)C)(C)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hovenia Acerba (Plant) Rel Props:Reference:ISBN:9788172360481