O-D-Glucopyranosyl-(1->4)-O-6-deoxy-L-mannopyranosyl-(1->2)-L-arabinopyranosyl (3beta,16alpha)-3-[(6-deoxy-4-O-D-xylopyranosyl-L-mannopyranosyl)oxy]-16-hydroxyolean-12-en-28-oate
PubChem CID: 3990655
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| Compound Synonyms | 29108-67-6, O-D-Glucopyranosyl-(1->4)-O-6-deoxy-L-mannopyranosyl-(1->2)-L-arabinopyranosyl (3beta,16alpha)-3-((6-deoxy-4-O-D-xylopyranosyl-L-mannopyranosyl)oxy)-16-hydroxyolean-12-en-28-oate, O-D-Glucopyranosyl-(1->4)-O-6-deoxy-L-mannopyranosyl-(1->2)-L-arabinopyranosyl (3beta,16alpha)-3-[(6-deoxy-4-O-D-xylopyranosyl-L-mannopyranosyl)oxy]-16-hydroxyolean-12-en-28-oate, DTXSID401099181, O-D-Glucopyranosyl-(1a4)-O-6-deoxy-L-mannopyranosyl-(1a2)-L-arabinopyranosyl (3I(2),16I+/-)-3-[(6-deoxy-4-O-D-xylopyranosyl-L-mannopyranosyl)oxy]-16-hydroxyolean-12-en-28-oate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 393.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1CC1CCC(CC2CCCCC2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC3C1CC2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCOCOCCC)OCCC6O))O))OCCOCCC6O))O))))OC=O)CCCCCC6C=CCCCC6CC%14O)))C))C)CCCC6C)CCCC6C)C))OCOCC)CCC6O))O))OCOCCCC6O))O))O)))))))))))))))))))))))))C)C)))))))))))))))CCC6O))O))O |
| Heavy Atom Count | 83.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from Helianthus annuus (sunflower). Helianthoside B is found in fats and oils. |
| Scaffold Graph Node Level | OC(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC3C1CC2 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2330.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 10-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C58H94O25 |
| Scaffold Graph Node Bond Level | O=C(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC3C1CC2 |
| Inchi Key | PLKRAHMPROXVOQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | Helianthoside B, 3-[(3,4-Dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl 10-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid, helianthoside b |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)OC, COC(C)OC(C)=O |
| Compound Name | O-D-Glucopyranosyl-(1->4)-O-6-deoxy-L-mannopyranosyl-(1->2)-L-arabinopyranosyl (3beta,16alpha)-3-[(6-deoxy-4-O-D-xylopyranosyl-L-mannopyranosyl)oxy]-16-hydroxyolean-12-en-28-oate |
| Kingdom | Organic compounds |
| Exact Mass | 1190.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1190.61 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1191.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 32.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C58H94O25/c1-23-44(80-47-40(69)34(63)27(60)21-74-47)38(67)42(71)48(76-23)79-33-13-14-55(7)30(54(33,5)6)12-15-56(8)31(55)11-10-25-26-18-53(3,4)16-17-58(26,32(62)19-57(25,56)9)52(73)83-51-46(35(64)28(61)22-75-51)82-49-43(72)39(68)45(24(2)77-49)81-50-41(70)37(66)36(65)29(20-59)78-50/h10,23-24,26-51,59-72H,11-22H2,1-9H3 |
| Smiles | CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CC(C6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)OC1C(C(C(CO1)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 Helianthus Annuus (Plant) Rel Props:Reference:ISBN:9788185042053