Compound ID	CDAMM00153
Common name	4-[hydroxy(2-phenylethyl)phosphoryl]-3-(2-hydroxy-5-methylphenyl)but-2-enoic acid
IUPAC name	3-(2-hydroxy-5-methylphenyl)-4-[hydroxy(2-phenylethyl)phosphoryl]but-2-enoic acid
Molecular formula	C₁₉H₂₁O₅P

Experimental data

Retention time	15.02
Adduct	[M+H]+
Actual mz	361.12
Theoretical mz	361.12
Error	0.47
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	4.3826

Identifiers and class information

Inchi key	DTXBUZQCAJVSQP-UHFFFAOYSA-N
Smiles	CC1=CC(=C(C=C1)O)C(=CC(=O)O)CP(=O)(CCC2=CC=CC=C2)O
Superclass	Phenylpropanoids and polyketides
Class	Cinnamic acids and derivatives

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	71964407
PlantCyc ID
UNPD ID
Coconut ID	CNP0395923
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)	10
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	360.346
Computed dipole moment(dipole)	12.058
Total solvent accessible surface area (SASA)	642.223
Hydrophobic component of SASA (FOSA)	191.469
Hydrophilic component of SASA (FISA)	169.519
Pie component of the SASA (PISA)	281.235
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1138.42
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	7.75
Free energy of solvation of dipole (dip^2/V)	0.127721
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0209014
Globularity descriptor (glob)	0.821007
Predicted polarizability in cubic angstroms (QPpolrz)	35.67
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.643
Predicted octanol/gas partition coefficient (QPlogPoct)	22.004
Predicted water/gas partition coefficient (QPlogPw)	14.152
Predicted octanol/water partition coefficient (QPlogPo/w)	3.163
Predicted aqueous solubility (QPlogS)	-3.586
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.146
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.154
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	15.687
Predicted brain/blood partition coefficient (QPlogBB)	-1.716
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	8.971
Predicted skin permeability, log Kp (QPlogKp)	-2.693
PM3 calculated ionization potential (IP(ev))	9.134
PM3 calculated electron affinity (EA(eV))	0.277
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	-0.545
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	66.862
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)	106.807
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
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
P15144	ANPEP	Aminopeptidase N	T67272	SEA
P16050	ALOX15	Arachidonate 15-lipoxygenase	T16042	SEA
Q12791	KCNMA1	Calcium-activated potassium channel subunit alpha-1	T66538	SEA
Q16548	BCL2A1	Bcl-2-related protein A1 (by homology)	T12797	SEA
O95749	GGPS1	Geranyltranstransferase	T86528	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T67272	DI0351	Psoriasis	[ICD-11: EA90]	P15144	ANPEP
T66538	DI0037	Asthma	[ICD-11: CA23]	Q12791	KCNMA1
T66538	DI0154	Functional bladder disorder	[ICD-11: GC50]	Q12791	KCNMA1
T86528	DI0057	Bone paget disease	[ICD-11: FB85]	O95749	GGPS1
T86528	DI0237	Low bone mass disorder	[ICD-11: FB83]	O95749	GGPS1
T86528	DI0267	Mineral excesses	[ICD-11: 5B91]	O95749	GGPS1
T86528	DI0281	Musculoskeletal disorder	[ICD-11: FA00-FC0Z]	O95749	GGPS1