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Cryptoporic Acid E

PubChem CID: 147476

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Compound Synonyms Cryptoporic acid E, 120001-10-7, CCRIS 6990, 4R12B7J65A, UNII-4R12B7J65A, (3S,4R)-4-[[(1S,4aR,5R,8aS)-5-[[(2S,3R)-3-[[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid, 1,2,3-Propanetricarboxylic acid, 1-((5-((2-(carboxymethyl)-3-((decahydro-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)methoxy)-4-methoxy-1,4-dioxobutoxy)methyl)decahydro-5,8a-dimethyl-2-methylene-1-naphthalenyl)methoxy)-, 1,2-dimethyl ester, (1S-(1alpha(1S*,2R*),4abeta,5beta(2R*,3S*(1R*,4aS*,5S*,8aR*)),8aalpha))-, (3S,4R)-4-(((1S,4aR,5R,8aS)-5-(((2S,3R)-3-(((1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy)-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl)oxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy)-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid, (3S,4S)-4-(((1S,4ar,5R,8ar)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl)methoxy)-3-((((1R,4ar,5S,8ar)-5-((((2R,3S)-4-carboxy-1-methoxy-3-(methoxycarbonyl)-1-oxobutan-2-yl)oxy)methyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl)methoxy)carbonyl)-5-methoxy-5-oxopentanoate, (3S,4S)-4-{[(1S,4ar,5R,8ar)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-3-({[(1R,4ar,5S,8ar)-5-({[(2R,3S)-4-carboxy-1-methoxy-3-(methoxycarbonyl)-1-oxobutan-2-yl]oxy}methyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalen-1-yl]methoxy}carbonyl)-5-methoxy-5-oxopentanoate, 1-((5-((2-(Carboxymethyl)-3-((decahydro-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl)methoxy)-4-methoxy-1,4-dioxobutoxy)methyl)decahydro-5,8a-dimethyl-2-methylene-1-naphthalenyl)methoxy)-1,2,3-propanetricarboxylic Acid, 1,2-Dimethyl Ester, 1-[[5-[[2-(Carboxymethyl)-3-[[decahydro-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]methoxy]-4-methoxy-1,4-dioxobutoxy]methyl]decahydro-5,8a-dimethyl-2-methylene-1-naphthalenyl]methoxy]-1,2,3-propanetricarboxylic Acid, 1,2-Dimethyl Ester, CHEMBL4868875, SCHEMBL20576741, (3S)-4-(((1S,4aR,5R,8aS)-5-((3-(((1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy)-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl)oxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy)-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid, (3S)-4-[[(1S,4aR,5R,8aS)-5-[[3-[[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
Topological Polar Surface Area 218.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 60.0
Isotope Atom Count 0.0
Molecular Complexity 1640.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name (3S,4R)-4-[[(1S,4aR,5R,8aS)-5-[[(2S,3R)-3-[[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-(carboxymethyl)-4-methoxy-4-oxobutanoyl]oxymethyl]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
Prediction Hob 0.0
Xlogp 5.6
Molecular Formula C45H68O15
Prediction Swissadme 0.0
Inchi Key PCFMECNNYYMDRS-VTRNTCPLSA-N
Fcsp3 0.7777777777777778
Logs -4.626
Rotatable Bond Count 23.0
Logd 2.895
Compound Name Cryptoporic Acid E
Prediction Hob Swissadme 0.0
Exact Mass 848.456
Formal Charge 0.0
Monoisotopic Mass 848.456
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 849.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -7.126548800000001
Inchi InChI=1S/C45H68O15/c1-26-12-14-32-42(3,24-46)16-10-18-44(32,5)30(26)22-59-37(41(54)57-9)29(21-35(49)50)39(52)60-25-43(4)17-11-19-45(6)31(27(2)13-15-33(43)45)23-58-36(40(53)56-8)28(20-34(47)48)38(51)55-7/h28-33,36-37,46H,1-2,10-25H2,3-9H3,(H,47,48)(H,49,50)/t28-,29-,30-,31-,32-,33-,36+,37+,42-,43-,44+,45+/m0/s1
Smiles C[C@]1(CCC[C@]2([C@H]1CCC(=C)[C@@H]2CO[C@H]([C@H](CC(=O)O)C(=O)OC[C@@]3(CCC[C@]4([C@H]3CCC(=C)[C@@H]4CO[C@H]([C@H](CC(=O)O)C(=O)OC)C(=O)OC)C)C)C(=O)OC)C)CO
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Hemerocallis Minor (Plant) Rel Props:Source_db:cmaup_ingredients
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