Compound ID	CDAMM02001
Common name	Patuletin 3-rhamnoside-7-(3\'\'\',4\'\'\'-diacetylrhamnoside)
IUPAC name	[4-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-7-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
Molecular formula	C₃₂H₃₆O₁₈

Experimental data

Retention time	15.33
Adduct	[M+H]+
Actual mz	709.202
Theoretical mz	709.197
Error	6.66
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3111

Identifiers and class information

Inchi key	AZUUVSJJSGCVGM-FQZLUHJQNA-N
Smiles	O=C(OC1C(O)C(OC2=CC=3OC(=C(OC4OC(C)C(O)C(O)C4O)C(=O)C3C(O)=C2OC)C=5C=CC(O)=C(O)C5)OC(C)C1OC(=O)C)C
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID
KNApSAcK ID	C00006029
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	14412250
PlantCyc ID
UNPD ID	UNPD134602
Coconut ID	CNP0285804
LipidMAPS ID	LMPK12112952
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
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)	14
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	708.626
Computed dipole moment(dipole)	9.834
Total solvent accessible surface area (SASA)	967.878
Hydrophobic component of SASA (FOSA)	506.897
Hydrophilic component of SASA (FISA)	333.459
Pie component of the SASA (PISA)	127.522
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1883.93
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	20.2
Free energy of solvation of dipole (dip^2/V)	0.0513348
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0511218
Globularity descriptor (glob)	0.762175
Predicted polarizability in cubic angstroms (QPpolrz)	61.469
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.488
Predicted octanol/gas partition coefficient (QPlogPoct)	41.495
Predicted water/gas partition coefficient (QPlogPw)	30.78
Predicted octanol/water partition coefficient (QPlogPo/w)	0.058
Predicted aqueous solubility (QPlogS)	-4.403
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.26
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.988
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	6.819
Predicted brain/blood partition coefficient (QPlogBB)	-4.107
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2.253
Predicted skin permeability, log Kp (QPlogKp)	-5.872
PM3 calculated ionization potential (IP(ev))	9.058
PM3 calculated electron affinity (EA(eV))	0.918
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	-0.802
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	3.333
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)	274.355
Number of nitrogen and oxygen atoms (#NandO)	18
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
Number of violations of Jorgensen’s rule of three (RuleOfThree)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P22748	CA4	Carbonic anhydrase IV	T53378	SEA
P15121	AKR1B1	Aldose reductase	T26623	SEA
P09917	ALOX5	Arachidonate 5-lipoxygenase	T00140	SEA
P18054	ALOX12	Arachidonate 12-lipoxygenase	T35527	SEA
P60568	IL2	Interleukin-2	T61698	SEA
Q9UNQ0	ABCG2	ATP-binding cassette sub-family G member 2	T56556	SEA
P51812	RPS6KA3	Ribosomal protein S6 kinase alpha 3	T03279	SwissTargetPrediction
Q9NPH5	NOX4	NADPH oxidase 4	T29741	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
P47989	XDH	Xanthine dehydrogenase	T40954	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
Q9HC98	NEK6	Serine/threonine-protein kinase NEK6	T78992	SEA
Q13332	PTPRS	Receptor-type tyrosine-protein phosphatase S	T10147	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
P16220	CREB1	Cyclic AMP-responsive element-binding protein	T92098	SEA
Q15717	ELAVL1	ELAV-like protein 1	T78349	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T53378	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P22748	CA4
T53378	DI0166	Glaucoma	[ICD-11: 9C61]	P22748	CA4
T53378	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P22748	CA4
T26623	DI0298	Neuropathy	[ICD-11: 8C0Z]	P15121	AKR1B1
T26623	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P15121	AKR1B1
T00140	DI0037	Asthma	[ICD-11: CA23]	P09917	ALOX5
T00140	DI0147	Filariasis	[ICD-11: 1F66]	P09917	ALOX5
T00140	DI0403	Thrombocytopenia	[ICD-11: 3B64]	P09917	ALOX5
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T56556	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	Q9UNQ0	ABCG2
T56556	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q9UNQ0	ABCG2
T03279	DI0249	Mature B-cell leukaemia	[ICD-11: 2A82]	P51812	RPS6KA3
T29741	DI0146	Fibrosis	[ICD-11: GA14-GC01]	Q9NPH5	NOX4
T40954	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	P47989	XDH
T40954	DI0266	Mineral deficiency	[ICD-11: 5B5K]	P47989	XDH
T10147	DI0057	Bone paget disease	[ICD-11: FB85]	Q13332	PTPRS
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1