alpha-L-Arabinopyranoside, (3beta,16beta,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-beta-D-glucopyranosyl-(1->6)-O-(beta-D-xylopyranosyl-(1->2))-O-beta-D-glucopyranosyl-(1->3)-O-(beta-D-xylopyranosyl-(1->2))-
PubChem CID: 131751860
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| Compound Synonyms | 68144-22-9, Hovenoside D, alpha-L-Arabinopyranoside, (3beta,16beta,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-beta-D-glucopyranosyl-(1->6)-O-(beta-D-xylopyranosyl-(1->2))-O-beta-D-glucopyranosyl-(1->3)-O-(beta-D-xylopyranosyl-(1->2))-, alpha-L-Arabinopyranoside, (3beta,16beta,23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-beta-D-glucopyranosyl-(1->6)-O-[beta-D-xylopyranosyl-(1->2)]-O-beta-D-glucopyranosyl-(1->3)-O-[beta-D-xylopyranosyl-(1->2)]-, DTXSID001098474, I+/--L-Arabinopyranoside, (3I(2),16I(2),23R)-16,23:16,30-diepoxy-20-hydroxydammar-24-en-3-yl O-I(2)-D-glucopyranosyl-(1a6)-O-[I(2)-D-xylopyranosyl-(1a2)]-O-I(2)-D-glucopyranosyl-(1a3)-O-[I(2)-D-xylopyranosyl-(1a2)]- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 394.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCC(CC3CCCCC3)C(CC3CCCC(CC4CCC5C(CCC6C5CCC5C7CCCCC78CCC65C8)C4)C3CC3CCCCC3)C2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCOCOCCOCOCCO)COCC6OCOCCCC6O))O))O)))))))OCCCCCC6C)C))CCCC6CCCC6COCC5)C6CC)O)CCO6)C=CC)C)))))))))))))))C)))))C))))))))))))CCC6O))O))OCOCCCC6O))O))O))))))))))))CCC6O))O))O |
| Heavy Atom Count | 83.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of leaves of Hovenia dulcis (raisin tree). Hovenoside D is found in fruits. |
| Scaffold Graph Node Level | C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CCCOC78CC65CO8)C4)C3OC3CCCCO3)O2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2300.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[3,4-dihydroxy-6-[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-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C57H92O26 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCC(OC3CCCCO3)C(OC3CCOC(OC4CCC5C(CCC6C5CCC5C7CCCOC78CC65CO8)C4)C3OC3CCCCO3)O2)OC1 |
| Inchi Key | UOTFAVQIRLMJFF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 13.0 |
| State | Solid |
| Synonyms | Hovenoside D, hovenoside d |
| 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-glucopyranosyl-(1->6)-O-(beta-D-xylopyranosyl-(1->2))-O-beta-D-glucopyranosyl-(1->3)-O-(beta-D-xylopyranosyl-(1->2))- |
| Kingdom | Organic compounds |
| Exact Mass | 1192.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1192.59 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1193.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 33.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C57H92O26/c1-23(2)14-24-15-55(7,71)46-25-8-9-32-53(5)12-11-33(52(3,4)31(53)10-13-54(32,6)56(25)21-57(46,83-24)76-22-56)79-50-45(82-49-41(69)35(63)27(60)18-73-49)43(28(61)19-74-50)80-51-44(81-48-40(68)34(62)26(59)17-72-48)39(67)37(65)30(78-51)20-75-47-42(70)38(66)36(64)29(16-58)77-47/h14,24-51,58-71H,8-13,15-22H2,1-7H3 |
| Smiles | CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)OC1C(C(C(CO1)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 |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hovenia Acerba (Plant) Rel Props:Reference:ISBN:9788172360481