Helianthoside C
PubChem CID: 131753058
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| Compound Synonyms | Helianthoside C, DTXSID101098003, 25503-42-8, Olean-12-en-28-oic acid, 3-[(O-6-deoxy-L-mannopyranosyl-(1a4)-O-6-deoxy-L-mannopyranosyl-(1a3)-O-[D-xylopyranosyl-(1a6)]-D-glucopyranosyl)oxy]-16-hydroxy-, O-D-glucopyranosyl-(1a4)-O-6-deoxy-L-mannopyranosyl-(1a2)-L-arabinopyranosyl ester, (3I(2))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 531.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1CC1CCC(CC2CCCCC2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CC(CCC6CCCCC6)CC(CC6CCC(CC7CCCCC7)CC6)C5)CC4CCC3C1CC2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCOCOCCC)OCCC6O))O))OCCOCCC6O))O))))OC=O)CCCCCC6C=CCCCC6CC%14O)))C))C)CCCC6C)CCCC6C)C))OCOCCOCOCCCC6O))O))O)))))))CCC6O))OCOCC)CCC6O))O))OCOCC)CCC6O))O))O))))))))))))O))))))))))))))))))))C)C)))))))))))))))CCC6O))O))O |
| Heavy Atom Count | 104.0 |
| Classyfire Class | Prenol lipids |
| Description | Saponin from Helianthus annuus (sunflower). Helianthoside C is found in fats and oils. |
| Scaffold Graph Node Level | OC(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CC(OC6CCC(OC7CCCCO7)CO6)CC(COC6CCCCO6)O5)CC4CCC3C1CC2 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2970.0 |
| 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-[4-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-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 | -3.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C70H114O34 |
| Scaffold Graph Node Bond Level | O=C(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CC(OC6CCC(OC7CCCCO7)CO6)CC(COC6CCCCO6)O5)CC4CCC3C1CC2 |
| Inchi Key | KJOWFPGVPJXPDN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 17.0 |
| State | Solid |
| Synonyms | Helianthoside C, Transsylvanoside a, Triterpenoid glycoside, 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-{[4-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-3,5-dihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}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 c |
| Substituent Name | Triterpene saponin, Polycyclic triterpenoid, Triterpenoid, Oleanane triterpenoid, Oligosaccharide, Fatty acyl glycoside, O-glycosyl compound, Glycosyl compound, Beta-hydroxy acid, Fatty acyl, Oxane, Hydroxy acid, Saccharide, Cyclic alcohol, Secondary alcohol, Polyol, Carboxylic acid ester, 1,2-diol, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)OC, COC(C)OC(C)=O |
| Compound Name | Helianthoside C |
| Kingdom | Organic compounds |
| Exact Mass | 1498.72 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1498.72 |
| Hydrogen Bond Acceptor Count | 34.0 |
| Molecular Weight | 1499.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 42.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C70H114O34/c1-25-38(75)43(80)48(85)58(94-25)100-53-26(2)95-59(50(87)45(53)82)102-55-42(79)33(24-93-57-47(84)39(76)30(72)22-91-57)98-62(52(55)89)99-37-14-15-67(8)34(66(37,6)7)13-16-68(9)35(67)12-11-28-29-19-65(4,5)17-18-70(29,36(74)20-69(28,68)10)64(90)104-63-56(40(77)31(73)23-92-63)103-60-51(88)46(83)54(27(3)96-60)101-61-49(86)44(81)41(78)32(21-71)97-61/h11,25-27,29-63,71-89H,12-24H2,1-10H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3O)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CC(C8(C7CC(CC8)(C)C)C(=O)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)C)C)C)COC1C(C(C(CO1)O)O)O)O)C)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