Compound ID	CDAMM00915
Common name	8-Hydroxyluteolin 7-[6\'\'\'-acethylallosyl-(1->2)-3\'\'-acetylglucoside]
IUPAC name	[6-[4-acetyloxy-2-[2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-4-oxochromen-7-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Molecular formula	C₃₁H₃₄O₁₉

Experimental data

Retention time	0.26
Adduct	[M+H]+
Actual mz	711.177
Theoretical mz	711.176
Error	1.16
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.535

Identifiers and class information

Inchi key	AWJLZPJIKGCJCY-UYOKJVKMNA-N
Smiles	O=C(OCC1OC(OC2C(OC3=CC(O)=C4C(=O)C=C(OC4=C3O)C=5C=CC(O)=C(O)C5)OC(CO)C(O)C2OC(=O)C)C(O)C(O)C1O)C
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00004426
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74977923
PlantCyc ID
UNPD ID	UNPD145338
Coconut ID	CNP0273429
LipidMAPS ID	LMPK12111379
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	9
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)	17
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	710.598
Computed dipole moment(dipole)	5.786
Total solvent accessible surface area (SASA)	978.475
Hydrophobic component of SASA (FOSA)	337.423
Hydrophilic component of SASA (FISA)	459.961
Pie component of the SASA (PISA)	181.091
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1892.36
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	22.85
Free energy of solvation of dipole (dip^2/V)	0.0176912
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0660513
Globularity descriptor (glob)	0.756166
Predicted polarizability in cubic angstroms (QPpolrz)	60.392
Predicted hexadecane/gas partition coefficient (QPlogPC16)	22.361
Predicted octanol/gas partition coefficient (QPlogPoct)	45.575
Predicted water/gas partition coefficient (QPlogPw)	36.908
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.928
Predicted aqueous solubility (QPlogS)	-3.417
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.179
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.341
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.431
Predicted brain/blood partition coefficient (QPlogBB)	-5.824
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.114
Predicted skin permeability, log Kp (QPlogKp)	-7.726
PM3 calculated ionization potential (IP(ev))	8.976
PM3 calculated electron affinity (EA(eV))	0.849
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	-1.336
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	321.649
Number of nitrogen and oxygen atoms (#NandO)	19
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
O43570	CA12	Carbonic anhydrase XII	T16987	SEA
Q16790	CA9	Carbonic anhydrase IX	T64567	SEA
P00915	CA1	Carbonic anhydrase I	T13201	SEA
P00918	CA2	Carbonic anhydrase II	T20401	SEA
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
Q9ULX7	CA14	Carbonic anhydrase XIV	T31992	SEA
P22748	CA4	Carbonic anhydrase IV	T53378	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SEA
P01112	HRAS	Transforming protein p21/H-Ras-1	T71081	SEA
P60568	IL2	Interleukin-2	T61698	SEA
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P20916	MAG	Myelin-associated glycoprotein (by homology)	T95286	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
P47989	XDH	Xanthine dehydrogenase	T40954	SEA
Q16678	CYP1B1	Cytochrome P450 1B1	T92521	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16987	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	O43570	CA12
T16987	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	O43570	CA12
T64567	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q16790	CA9
T13201	DI0166	Glaucoma	[ICD-11: 9C61]	P00915	CA1
T13201	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P00915	CA1
T20401	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P00918	CA2
T20401	DI0137	Essential hypertension	[ICD-11: BA00]	P00918	CA2
T20401	DI0166	Glaucoma	[ICD-11: 9C61]	P00918	CA2
T20401	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P00918	CA2
T20401	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P00918	CA2
T20401	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P00918	CA2
T31992	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q9ULX7	CA14
T31992	DI0204	Inborn metabolism deficiency	[ICD-11: 5C50-5C59]	Q9ULX7	CA14
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
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T31621	DI0005	Acne vulgaris	[ICD-11: ED80]	P09038	FGF2
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T95286	DI0219	Ischaemic/haemorrhagic stroke	[ICD-11: 8B20]	P20916	MAG
T40954	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	P47989	XDH
T40954	DI0266	Mineral deficiency	[ICD-11: 5B5K]	P47989	XDH
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1