Compound ID	CDAMM01496
Common name	Fukiic acid
IUPAC name	2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanedioic acid
Molecular formula	C₁₁H₁₂O₈

Experimental data

Retention time	11.42
Adduct	[M+H]+
Actual mz	273.061
Theoretical mz	273.06
Error	3.38
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2917

Identifiers and class information

Inchi key	PHFSBARLASYIFM-LDYMZIIASA-N
Smiles	O=C(O)C(O)C(O)(C(=O)O)CC1=CC=C(O)C(O)=C1
Superclass	Phenylpropanoids and polyketides
Class	Phenylpropanoic acids

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0029496
KNApSAcK ID
FooDB ID	FDB000629
DrugBank ID
ChEBI ID
Pubchem Compound ID	12309918
PlantCyc ID
UNPD ID	UNPD79022
Coconut ID	CNP0318673
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	2
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	9
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	272.211
Computed dipole moment(dipole)	1.137
Total solvent accessible surface area (SASA)	456.546
Hydrophobic component of SASA (FOSA)	41.475
Hydrophilic component of SASA (FISA)	317.335
Pie component of the SASA (PISA)	97.736
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	780.458
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	5.95
Free energy of solvation of dipole (dip^2/V)	0.0016566
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0260653
Globularity descriptor (glob)	0.89794
Predicted polarizability in cubic angstroms (QPpolrz)	20.234
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.446
Predicted octanol/gas partition coefficient (QPlogPoct)	15.973
Predicted water/gas partition coefficient (QPlogPw)	13.375
Predicted octanol/water partition coefficient (QPlogPo/w)	0.395
Predicted aqueous solubility (QPlogS)	-1.287
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.702
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-0.035
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.622
Predicted brain/blood partition coefficient (QPlogBB)	-2.603
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.274
Predicted skin permeability, log Kp (QPlogKp)	-6.16
PM3 calculated ionization potential (IP(ev))	8.95
PM3 calculated electron affinity (EA(eV))	0.021
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	-1.021
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	12.611
Solvent-accessible surface area of fluorine atoms (SAFluorine)	0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)	0
Van der Waals surface area (PSA)	173.3
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P06241	FYN	Tyrosine-protein kinase FYN	T17980	SEA
P02766	TTR	Transthyretin	T86462	SEA
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P08908	HTR1A	Serotonin 1a (5-HT1a) receptor	T78709	SwissTargetPrediction
Q6B0I6	KDM4D	Lysine-specific demethylase 4D	T17036	SEA
Q96IY4	CPB2	Carboxypeptidase B2 isoform A	T98022	SwissTargetPrediction
P07101	TH	Tyrosine 3-hydroxylase	T62390	SEA
P11511	CYP19A1	Cytochrome P450 19A1	T13260	SwissTargetPrediction
Q01650	SLC7A5	L-type amino acid transporter 1 (by homology)	T48330	SEA
P16050	ALOX15	Arachidonate 15-lipoxygenase	T16042	SEA
Q02750	MAP2K1	Dual specificity mitogen-activated protein kinase kinase 1	T99057	SwissTargetPrediction
P15085	CPA1	Carboxypeptidase A1	T33966	SwissTargetPrediction
Q86YT5	SLC13A5	Solute carrier family 13 member 5	T81547	SwissTargetPrediction and SEA
P17936	IGFBP3	Insulin-like growth factor binding protein 3	T33455	SEA
P53396	ACLY	ATP-citrate synthase	T52189	SEA
P24593	IGFBP5	Insulin-like growth factor binding protein 5	T17008	SEA
P09172	DBH	Dopamine beta hydroxylase	T74937	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T17980	DI0286	Myeloproliferative neoplasm	[ICD-11: 2A20]	P06241	FYN
T86462	DI0026	Amyloidosis	[ICD-11: 5D00]	P02766	TTR
T78709	DI0033	Anxiety disorder	[ICD-11: 6B00-6B0Z]	P08908	HTR1A
T78709	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P08908	HTR1A
T78709	DI0190	Hypertension	[ICD-11: BA00-BA04]	P08908	HTR1A
T78709	DI0264	Migraine	[ICD-11: 8A80]	P08908	HTR1A
T78709	DI0270	Mood disorder	[ICD-11: 6A60-6E23]	P08908	HTR1A
T98022	DI0073	Cerebral ischaemia	[ICD-11: 8B1Z]	Q96IY4	CPB2
T98022	DI0074	Cerebral ischaemic stroke	[ICD-11: 8B11]	Q96IY4	CPB2
T98022	DI0405	Thrombosis	[ICD-11: DB61-GB90]	Q96IY4	CPB2
T62390	DI0019	Adrenomedullary hyperfunction	[ICD-11: 5A75]	P07101	TH
T62390	DI0306	Nutritional deficiency	[ICD-11: 5B50-5B71]	P07101	TH
T13260	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P11511	CYP19A1
T13260	DI0108	Cushing syndrome	[ICD-11: 5A70]	P11511	CYP19A1
T99057	DI0262	Metastatic tumour	[ICD-11: 2D50-2E2Z]	Q02750	MAP2K1
T99057	DI0336	Phakomatoses/hamartoneoplastic syndrome	[ICD-11: LD2D]	Q02750	MAP2K1
T33455	DI0115	Dementia	[ICD-11: 6D80-6D8Z]	P17936	IGFBP3
T52189	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	P53396	ACLY
T74937	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P09172	DBH
T74937	DI0341	Post-traumatic stress disorder	[ICD-11: 6B40]	P09172	DBH