Compound ID	CDAMM02579
Common name	Neocarlinoside
IUPAC name	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one
Molecular formula	C₂₆H₂₈O₁₅

Experimental data

Retention time	17.37
Adduct	[2M+K]+
Actual mz	1199.24
Theoretical mz	1199.25
Error	10.97
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.6551

Identifiers and class information

Inchi key	XBGYTZHKGMCEGE-UHFFFAOYNA-N
Smiles	O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OCC(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=C(O)C5
Superclass	Phenylpropanoids and polyketides
Class	Flavonoids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0037408
KNApSAcK ID	C00006179
FooDB ID	FDB001558
DrugBank ID
ChEBI ID	CHEBI:3421
Pubchem Compound ID	3542481
PlantCyc ID
UNPD ID	UNPD1073
Coconut ID	CNP0231800
LipidMAPS ID	LMPK12110487
NANPDB ID	NANPDB_2203

Pharmacokinetic properties

Number of descriptor values(#stars)	8
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)	12
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	580.498
Computed dipole moment(dipole)	2.148
Total solvent accessible surface area (SASA)	798.592
Hydrophobic component of SASA (FOSA)	206.78
Hydrophilic component of SASA (FISA)	444.371
Pie component of the SASA (PISA)	147.442
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1508.37
Number of hydrogen bond donors (donorHB)	10
Number of hydrogen bond acceptors (accptHB)	19.8
Free energy of solvation of dipole (dip^2/V)	0.0030599
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0784043
Globularity descriptor (glob)	0.796487
Predicted polarizability in cubic angstroms (QPpolrz)	47.914
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.707
Predicted octanol/gas partition coefficient (QPlogPoct)	42.367
Predicted water/gas partition coefficient (QPlogPw)	37.168
Predicted octanol/water partition coefficient (QPlogPo/w)	-2.931
Predicted aqueous solubility (QPlogS)	-2.851
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.833
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.528
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.605
Predicted brain/blood partition coefficient (QPlogBB)	-4.83
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.164
Predicted skin permeability, log Kp (QPlogKp)	-8.038
PM3 calculated ionization potential (IP(ev))	9.099
PM3 calculated electron affinity (EA(eV))	0.957
Number of likely metabolic reactions (#metab)	15
Prediction of binding to human serum albumin (QPlogKhsa)	-1.256
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)	262.44
Number of nitrogen and oxygen atoms (#NandO)	15
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
P15121	AKR1B1	Aldose reductase	T26623	SwissTargetPrediction and SEA
O14746	TERT	Telomerase reverse transcriptase	T86052	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
Q07002	CDK18	Serine/threonine-protein kinase PCTAIRE-3	T27577	SEA
P01112	HRAS	Transforming protein p21/H-Ras-1	T71081	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P49763	PGF	Placenta growth factor	T70792	SEA
P14679	TYR	Tyrosinase	T97035	SEA
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
Q04760	GLO1	Glyoxalase I	T88285	SEA
P20248	CCNA2	CDK2/Cyclin A	T58470	SEA
Q14004	CDK13	Cyclin-dependent kinase 13	T74839	SEA
Q16512	PKN1	Protein kinase N1	T60003	SEA
Q9HC98	NEK6	Serine/threonine-protein kinase NEK6	T78992	SEA
P09382	LGALS1	Galectin-1	T09544	SEA
Q13332	PTPRS	Receptor-type tyrosine-protein phosphatase S	T10147	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
P05231	IL6	Interleukin-6	T32578	SEA
P21860	ERBB3	Receptor tyrosine-protein kinase erbB-3	T86350	SEA
Q13705	ACVR2B	Activin receptor type-2B	T80338	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	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
P27037	ACVR2A	Activin receptor type IIA	T47366	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T26623	DI0298	Neuropathy	[ICD-11: 8C0Z]	P15121	AKR1B1
T26623	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P15121	AKR1B1
T86052	DI0184	Human immunodeficiency virus disease	[ICD-11: 1C60-1C62]	O14746	TERT
T86052	DI0284	Myelodysplastic syndrome	[ICD-11: 2A37]	O14746	TERT
T86052	DI0326	Pancreatic cancer	[ICD-11: 2C10]	O14746	TERT
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
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T70792	DI0095	Colorectal cancer	[ICD-11: 2B91]	P49763	PGF
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
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
T88285	DI0210	Influenza	[ICD-11: 1E30-1E32]	Q04760	GLO1
T58470	DI0363	Retina cancer	[ICD-11: 2D02]	P20248	CCNA2
T74839	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q14004	CDK13
T10147	DI0057	Bone paget disease	[ICD-11: FB85]	Q13332	PTPRS
T32578	DI0028	Anemia	[ICD-11: 3A00-3A9Z]	P05231	IL6
T86350	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P21860	ERBB3
T86350	DI0095	Colorectal cancer	[ICD-11: 2B91]	P21860	ERBB3
T86350	DI0172	Head and neck cancer	[ICD-11: 2D42]	P21860	ERBB3
T86350	DI0238	Lung cancer	[ICD-11: 2C25]	P21860	ERBB3
T86350	DI0246	Malignant mesenchymal neoplasm	[ICD-11: 2B5D-2B5Y]	P21860	ERBB3
T86350	DI0259	Metastatic lymph node neoplasm	[ICD-11: 2D60]	P21860	ERBB3
T86350	DI0326	Pancreatic cancer	[ICD-11: 2C10]	P21860	ERBB3
T86350	DI0351	Psoriasis	[ICD-11: EA90]	P21860	ERBB3
T86350	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P21860	ERBB3
T86350	DI0393	Squamous cell carcinoma	[ICD-11: 2B60-2D01]	P21860	ERBB3
T80338	DI0295	Nervous system paraneoplastic/autoimmune disorder	[ICD-11: 8E4A]	Q13705	ACVR2B
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1
T47366	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P27037	ACVR2A
T47366	DI0198	Idiopathic inflammatory myopathy	[ICD-11: 4A41]	P27037	ACVR2A