Scandoside methyl ester

PubChem CID: 442433

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Compound Synonyms	Feretoside, Scandoside methyl ester, 27530-67-2, Scandioside methyl ester, CHEBI:9046, methyl (1S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate, 6beta-hydroxygeniposide, CHEMBL516850, AKOS015896743, C09798, SCHEMBL20572206, DTXSID80950211, HY-N6249, FS-9701, FS74533, Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4aalpha,5,7aalpha-tetrahydro-5beta-hydroxy-7-(hydroxymethyl)-, hexaacetate, CS-0032784, Q27108249, Methyl 1-(hexopyranosyloxy)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	175.0
Hydrogen Bond Donor Count	6.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	C1CCC(CC2CCCC3CCCC32)CC1
Np Classifier Class	Iridoids monoterpenoids
Deep Smiles	OCC=C[C@H][C@H][C@@H]5[C@@H]OC=C6C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))O
Heavy Atom Count	28.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	C1CCC(OC2OCCC3CCCC32)OC1
Classyfire Subclass	Terpene glycosides
Isotope Atom Count	0.0
Molecular Complexity	647.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	9.0
Uniprot Id	P15559
Iupac Name	methyl (1S,4aS,5R,7aS)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	-3.5
Gsk 4 400 Rule	False
Molecular Formula	C17H24O11
Scaffold Graph Node Bond Level	C1=CC2C(C=COC2OC2CCCCO2)C1
Prediction Swissadme	0.0
Inchi Key	WSGPLSDARZNMCW-LPGRTNKPSA-N
Silicos It Class	Soluble
Fcsp3	0.7058823529411765
Logs	-0.638
Rotatable Bond Count	6.0
Logd	-0.525
Synonyms	feretoside, scandoside methyl ester, scandoside-me-ester
Esol Class	Highly soluble
Functional Groups	CC(C)=CC, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1
Compound Name	Scandoside methyl ester
Prediction Hob Swissadme	0.0
Exact Mass	404.132
Formal Charge	0.0
Monoisotopic Mass	404.132
Hydrogen Bond Acceptor Count	11.0
Molecular Weight	404.4
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	9.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	False
Esol	0.22241839999999968
Inchi	InChI=1S/C17H24O11/c1-25-15(24)7-5-26-16(10-6(3-18)2-8(20)11(7)10)28-17-14(23)13(22)12(21)9(4-19)27-17/h2,5,8-14,16-23H,3-4H2,1H3/t8-,9-,10-,11+,12-,13+,14-,16+,17+/m1/s1
Smiles	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Nring	3.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Monoterpenoids

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100. Outgoing r'ship FOUND_IN to/from Zehneria Scabra (Plant) Rel Props:Reference:

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Scandoside methyl ester

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Phytochemical Properties

Associated Connections 100

Plant Connections 100