15-Demethyl plumieride

PubChem CID: 453214

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Compound Synonyms	Iridoid, 15-Demethyl plumieride, Iridoids, 133738-37-1, DTXSID50158348, Spiro(cyclopenta(c)pyran-7(1H),2'(5'H)-furan)-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-4a,7a-dihydro-4'-(hydroxymethyl)-5'-oxo-, methyl ester, (1S-(1alpha,4aalpha,7a,7aalpha))-, methyl (1S,4aS,7R,7aS)-4'-(hydroxymethyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate, methyl (1S,4aS,7R,7aS)-4'-(hydroxymethyl)-5'-oxo-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyspiro(4a,7a-dihydro-1H-cyclopenta(c)pyran-7,2'-furan)-4-carboxylate, DTXCID9080839, methyl (1S,4aS,7R,7aS)-4'-(hydroxymethyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-spiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate, Spiro[cyclopenta[c]pyran-7(1H),2'(5'H)-furan]-4-carboxylic acid, 1-(.beta.-D-glucopyranosyloxy)-4a,7a-dihydro-4'-(hydroxymethyl)-5'-oxo-, methyl ester, [1S-(1.alpha.,4a.alpha.,7a,7a.alpha.)]-
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	181.0
Hydrogen Bond Donor Count	5.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	CC1CCC2(CCC3CCCC(CC4CCCCC4)C32)C1
Np Classifier Class	Iridoids monoterpenoids
Deep Smiles	OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6[C@@]C=C5))C=CC=O)O5))CO)))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count	32.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	OC1CCC2(CCC3CCOC(OC4CCCCO4)C32)O1
Classyfire Subclass	Terpene glycosides
Isotope Atom Count	0.0
Molecular Complexity	865.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	9.0
Iupac Name	methyl (1S,4aS,7R,7aS)-4'-(hydroxymethyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	-1.6
Gsk 4 400 Rule	False
Molecular Formula	C20H24O12
Scaffold Graph Node Bond Level	O=C1C=CC2(C=CC3C=COC(OC4CCCCO4)C32)O1
Prediction Swissadme	0.0
Inchi Key	XFIOZCMKPNZOII-RJMCEWFISA-N
Silicos It Class	Soluble
Fcsp3	0.6
Logs	-4.54
Rotatable Bond Count	6.0
Logd	3.407
Synonyms	8-o-acetylharpagid (iridoid), iridoid, iridoids
Esol Class	Very soluble
Functional Groups	CC1=CCOC1=O, CC=CC, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1
Compound Name	15-Demethyl plumieride
Prediction Hob Swissadme	0.0
Exact Mass	456.127
Formal Charge	0.0
Monoisotopic Mass	456.127
Hydrogen Bond Acceptor Count	12.0
Molecular Weight	456.4
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	9.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-1.2593800000000006
Inchi	InChI=1S/C20H24O12/c1-28-17(27)10-7-29-18(31-19-15(25)14(24)13(23)11(6-22)30-19)12-9(10)2-3-20(12)4-8(5-21)16(26)32-20/h2-4,7,9,11-15,18-19,21-25H,5-6H2,1H3/t9-,11-,12-,13-,14+,15-,18+,19+,20-/m1/s1
Smiles	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@@]23C=C(C(=O)O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Nring	1.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	False
Np Classifier Superclass	Monoterpenoids

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15-Demethyl plumieride

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Phytochemical Properties

Associated Connections 118

Plant Connections 118