Compound ID	CDAMM00881
Common name	4\',7-Dihydroxy-2\'-methoxy-3\'-prenylisoflavan
IUPAC name	3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
Molecular formula	C₂₁H₂₄O₄

Experimental data

Retention time	10.71
Adduct	[M+H]+
Actual mz	341.178
Theoretical mz	341.174
Error	11.79
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1708

Identifiers and class information

Inchi key	ZEJRFMCOSHZBRD-UHFFFAOYNA-N
Smiles	OC1=CC=C2C(OCC(C3=CC=C(O)C(=C3OC)CC=C(C)C)C2)=C1
Superclass	Phenylpropanoids and polyketides
Class	Isoflavonoids

Plant source

Cinnamomum verum J. Presl

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

Curcuma oligantha Trimen

External sources

HMDB ID	HMDB0034010
KNApSAcK ID	C00009727
FooDB ID	FDB012246
DrugBank ID
ChEBI ID
Pubchem Compound ID	44257507
PlantCyc ID
UNPD ID	UNPD10273
Coconut ID	CNP0167857
LipidMAPS ID	LMPK12080007
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)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	5
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	340.418
Computed dipole moment(dipole)	2.597
Total solvent accessible surface area (SASA)	621.917
Hydrophobic component of SASA (FOSA)	310.212
Hydrophilic component of SASA (FISA)	95.833
Pie component of the SASA (PISA)	215.872
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1113.75
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	3
Free energy of solvation of dipole (dip^2/V)	0.0060544
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0068219
Globularity descriptor (glob)	0.835523
Predicted polarizability in cubic angstroms (QPpolrz)	37.269
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.211
Predicted octanol/gas partition coefficient (QPlogPoct)	16.621
Predicted water/gas partition coefficient (QPlogPw)	8.117
Predicted octanol/water partition coefficient (QPlogPo/w)	4.393
Predicted aqueous solubility (QPlogS)	-5.496
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.569
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.223
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1222.12
Predicted brain/blood partition coefficient (QPlogBB)	-0.653
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	614.485
Predicted skin permeability, log Kp (QPlogKp)	-2.045
PM3 calculated ionization potential (IP(ev))	8.859
PM3 calculated electron affinity (EA(eV))	0.03
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.763
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	59.016
Number of nitrogen and oxygen atoms (#NandO)	4
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
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SwissTargetPrediction and SEA
P16050	ALOX15	Arachidonate 15-lipoxygenase	T16042	SEA
P18054	ALOX12	Arachidonate 12-lipoxygenase	T35527	SEA
P14679	TYR	Tyrosinase	T97035	SwissTargetPrediction and SEA
O60911	CTSV	Cathepsin (V and K)	T93653	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T16347	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P18031	PTPN1
T16347	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P18031	PTPN1
T16347	DI0308	Obesity	[ICD-11: 5B80-5B81]	P18031	PTPN1
T16347	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P18031	PTPN1
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T93653	DI0055	Bone cancer	[ICD-11: 2B5Z]	O60911	CTSV
T93653	DI0087	Chronic pain	[ICD-11: MG30]	O60911	CTSV