Isomorellic acid

PubChem CID: 5366120

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Compound Synonyms	Isomorellic acid, 5262-69-1, 2-Butenoic acid, 2-methyl-4-[3a,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-, [1.alpha.(Z),3a.alpha.,5.beta.,14aS]-, Crotonic acid, 2-methyl-4-[3a,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-, stereoisomer, Isomorellate, Crotonic acid, 2-methyl-4-(3a,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo(3,4-g)pyrano(3,2-b)xanthen-1-yl)-, stereoisomer, (2Z)-4-(12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo(15.4.1.0^(2,15).0^(2,19).0^(4,13).0^(6,11))docosa-4,6(11),9,12,15-pentaen-19-yl)-2-methylbut-2-enoic acid, (2Z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid, FS-7500, DA-64555, (E)-4-[12-Hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid, 2-Butenoic acid, 2-methyl-4-(3a,4,5,7-tetrahydro-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-butenyl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo(3,4-g)pyrano(3,2-b)xanthen-1-yl)-, (1alpha(Z),3aalpha,5beta,14aS)-
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	119.0
Hydrogen Bond Donor Count	2.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1C2CC3CCC1C31CC3CC4CCCCC4CC3C(C)C1C2
Np Classifier Class	Plant xanthones
Deep Smiles	CC=CCccOCC=CCCC6COC9C/C=C/C=O)O))C))))C7=O))))C)C))))))C=O)c6ccc%10OCC)C)C=C6))))))O)))))))))))C
Heavy Atom Count	41.0
Classyfire Class	Benzopyrans
Scaffold Graph Node Level	OC1C2CC3CCCOC3CC2OC23C4COC2C(O)C(C4)CC13
Classyfire Subclass	1-benzopyrans
Isotope Atom Count	0.0
Molecular Complexity	1330.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	(E)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
Prediction Hob	0.0
Veber Rule	True
Classyfire Superclass	Organoheterocyclic compounds
Xlogp	5.4
Gsk 4 400 Rule	False
Molecular Formula	C33H36O8
Scaffold Graph Node Bond Level	O=C1C2=CC3CC4COC(C3=O)C24Oc2cc3c(cc21)C=CCO3
Prediction Swissadme	0.0
Inchi Key	COVMVPHACFXMAX-LICLKQGHSA-N
Silicos It Class	Poorly soluble
Fcsp3	0.4848484848484848
Logs	-3.05
Rotatable Bond Count	5.0
Logd	3.795
Synonyms	isomorellic acid
Esol Class	Poorly soluble
Functional Groups	C/C=C(C)C(=O)O, CC(C)=O, CC=C(C)C, COC, cC(=O)C(C)=CC, cC=CC, cO, cOC
Compound Name	Isomorellic acid
Prediction Hob Swissadme	0.0
Exact Mass	560.241
Formal Charge	0.0
Monoisotopic Mass	560.241
Hydrogen Bond Acceptor Count	8.0
Molecular Weight	560.6
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	4.0
Total Bond Stereocenter Count	1.0
Lipinski Rule Of 5	False
Esol	-6.483679282926832
Inchi	InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10+
Smiles	CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(\C)/C(=O)O)O)C=CC(O2)(C)C)C
Nring	7.0
Np Classifier Biosynthetic Pathway	Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count	1.0
Egan Rule	True
Np Classifier Superclass	Xanthones

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Isomorellic acid

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Phytochemical Properties

Associated Connections 112

Plant Connections 112