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Acevaltrate

PubChem CID: 65717

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Compound Synonyms Acevaltrate, 25161-41-5, Acevaltratum, Acevaltrato, Acevaltrate [INN], Acetoxyvaltrate, Acevaltrat [German], Acevaltratum [INN-Latin], Acevaltrato [INN-Spanish], Acetovaltrate, (Acetyloxy)valepotriate, UNII-S9MFK45GY9, EINECS 246-685-1, S9MFK45GY9, Acevaltrat, Butanoic acid, 3-(acetyloxy)-3-methyl-, (1S,2'R,6S,7aS)-4-[(acetyloxy)methyl]-6,7a-dihydro-1-(3-methyl-1-oxobutoxy)spiro[cyclopenta[c]pyran-7(1H),2'-oxiran]-6-yl ester, ACEVALTRATE [MART.], CHEBI:80704, DTXSID30179834, [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate, 1,7a-Dihydro-1,6-dihydroxyspiro(cyclopenta(c)pyran-7(6H), 2'-oxirane)-4-methanol 4-acetate 1(or 6)-isovalerate 6(or 1)-(3-hydroxy-3-methylbutyrate, acetate), 1,7a-Dihydro-1,6-dihydroxyspiro(cyclopenta(c)pyran-7(6H),2-oxirane)-4-methanol 4-acetate 1(or 6)-isovalerate 6(or 1)-(3-hydroxy-3-methylbutyrate acetate, 4-Acetoxymethyl-1,6,7,7a-tetrahydrocyclopenta(c)pyran-7-spiro-2'-oxiran-1,8-diyl 6-(beta-acetoxyisovalerat) 1-isovalerat oder 1-(beta-acetoxyisovalerat) 6-isovalerat, Acevaltratum (INN-Latin), Acevaltrato (INN-Spanish), ACEVALTRATE (MART.), Butanoic acid, 3-(acetyloxy)-3-methyl-, 4-((acetyloxy)methyl)-6,7a-dihydro-1-(3-methyl-1-oxobutoxy)spiro(cyclopenta(c)pyran-7(1H),2'-oxiran)-6-yl ester, (1S-(1-alpha,6-alpha,7-beta,7a-alpha))-, Acetoxyvalepotriate, Acevaltrate, INN, BUTANOIC ACID, 3-(ACETYLOXY)-3-METHYL-, (1S,2'R,6S,7AS)-4-((ACETYLOXY)METHYL)-6,7A-DIHYDRO-1-(3-METHYL-1-OXOBUTOXY)SPIRO(CYCLOPENTA(C)PYRAN-7(1H),2'-OXIRAN)-6-YL ESTER, 1,7a-Dihydro-1,6-dihydroxyspiro[cyclopenta[c]pyran-7(6H), 2'-oxirane]-4-methanol 4-acetate 1(or 6)-isovalerate 6(or 1)-(3-hydroxy-3-methylbutyrate, acetate), CHEMBL563350, SCHEMBL2110695, DTXCID90102325, FWKBQAVMKVZEOT-STCFVSJZSA-N, HY-N2070, MFCD01741123, AKOS015896737, FA74087, Butanoic acid, 3-(acetyloxy)-3-methyl-, 4-((acetyloxy)methyl)-6,7a-dihydro-1-(3-methyl-1-oxobutoxy)spiro(cyclopenta(c)pyran-7(1H),2'-oxiran)-6-yl ester, (1S-(1alpha,6alpha,7beta,7aalpha))-, DA-70514, MS-28938, CS-0018575, NS00027821, Q15633961, (1S,6S,7R,7aS)-4-(Acetoxymethyl)-1-((3-methylbutanoyl)oxy)-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxiran]-6-yl 3-acetoxy-3-methylbutanoate, 246-685-1, Isovaleric acid, ester with (6,7aalpha-dihydro-1alpha,6beta-dihydroxyspiro(cyclopenta(c)pyran-7(1H),2'-oxiran)-4-yl)methyl acetate 3-hydroxy-3-methylbutyrate acetate
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 127.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC2C(C1)CCC21CC1
Np Classifier Class Iridoids monoterpenoids, Wax monoesters
Deep Smiles CCCC=O)O[C@@H]OC=CC=C[C@@H][C@@][C@@H]95)CO3)))OC=O)CCOC=O)C)))C)C))))))))COC=O)C)))))))))))C
Heavy Atom Count 34.0
Classyfire Class Carboxylic acids and derivatives
Scaffold Graph Node Level C1CC2CCC3(CO3)C2CO1
Classyfire Subclass Tetracarboxylic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 915.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id n.a.
Iupac Name [(1S,6S,7R,7aS)-4-(acetyloxymethyl)-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-6-yl] 3-acetyloxy-3-methylbutanoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Organic acids and derivatives
Xlogp 0.9
Gsk 4 400 Rule False
Molecular Formula C24H32O10
Scaffold Graph Node Bond Level C1=CC2=CCC3(CO3)C2CO1
Prediction Swissadme 0.0
Inchi Key FWKBQAVMKVZEOT-STCFVSJZSA-N
Silicos It Class Soluble
Fcsp3 0.6666666666666666
Logs -3.869
Rotatable Bond Count 13.0
Logd 2.177
Synonyms acevalterate, acevaltrate
Esol Class Soluble
Functional Groups CC(=O)OC, CC(=O)O[C@H]1CC(=CC)C(C)=CO1, COC(C)=O, C[C@]1(C)CO1
Compound Name Acevaltrate
Prediction Hob Swissadme 0.0
Exact Mass 480.2
Formal Charge 0.0
Monoisotopic Mass 480.2
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 480.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.5533620000000017
Inchi InChI=1S/C24H32O10/c1-13(2)7-19(27)33-22-21-17(16(11-30-22)10-29-14(3)25)8-18(24(21)12-31-24)32-20(28)9-23(5,6)34-15(4)26/h8,11,13,18,21-22H,7,9-10,12H2,1-6H3/t18-,21+,22-,24+/m0/s1
Smiles CC(C)CC(=O)O[C@H]1[C@H]2C(=C[C@@H]([C@]23CO3)OC(=O)CC(C)(C)OC(=O)C)C(=CO1)COC(=O)C
Nring 3.0
Np Classifier Biosynthetic Pathway Fatty acids, Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Monoterpenoids, Fatty esters

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