Compound ID	CDAMM02182
Common name	Calenduloside H
IUPAC name	6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Molecular formula	C₄₈H₇₆O₁₉

Experimental data

Retention time	7.12
Adduct	[M+Na]+
Actual mz	979.487
Theoretical mz	979.487
Error	0.08
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9935

Identifiers and class information

Inchi key	QZMAEZWZCGBZFK-UHFFFAOYNA-N
Smiles	O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C1O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus racemosus Willd.

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0031026
KNApSAcK ID	C00041409
FooDB ID	FDB003020
DrugBank ID
ChEBI ID
Pubchem Compound ID	13969096
PlantCyc ID	CPD-9464
UNPD ID	UNPD131615
Coconut ID	CNP0250599
LipidMAPS ID
NANPDB ID	NANPDB_5199

Pharmacokinetic properties

Number of descriptor values(#stars)	13
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	19
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	957.117
Computed dipole moment(dipole)	16.228
Total solvent accessible surface area (SASA)	1011.04
Hydrophobic component of SASA (FOSA)	694.699
Hydrophilic component of SASA (FISA)	299.814
Pie component of the SASA (PISA)	16.524
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2383.31
Number of hydrogen bond donors (donorHB)	10
Number of hydrogen bond acceptors (accptHB)	28.5
Free energy of solvation of dipole (dip^2/V)	0.11049
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0891411
Globularity descriptor (glob)	0.853465
Predicted polarizability in cubic angstroms (QPpolrz)	77.184
Predicted hexadecane/gas partition coefficient (QPlogPC16)	23.306
Predicted octanol/gas partition coefficient (QPlogPoct)	58.453
Predicted water/gas partition coefficient (QPlogPw)	42.831
Predicted octanol/water partition coefficient (QPlogPo/w)	0.38
Predicted aqueous solubility (QPlogS)	-2.255
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.56
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.174
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3.601
Predicted brain/blood partition coefficient (QPlogBB)	-3.326
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.437
Predicted skin permeability, log Kp (QPlogKp)	-5.163
PM3 calculated ionization potential (IP(ev))	9.705
PM3 calculated electron affinity (EA(eV))	-0.36
Number of likely metabolic reactions (#metab)	13
Prediction of binding to human serum albumin (QPlogKhsa)	-1.036
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0.251
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)	300.733
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
P29350	PTPN6	Protein-tyrosine phosphatase 1C	T98264	SEA
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SEA
P17706	PTPN2	T-cell protein-tyrosine phosphatase	T49156	SEA
P06746	POLB	DNA polymerase beta (by homology)	T06958	SEA
P13726	F3	Coagulation factor VII/tissue factor	T72702	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
P60568	IL2	Interleukin-2	T61698	SEA
P16885	PLCG2	Phospholipase C-gamma-2	T93922	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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
T49156	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P17706	PTPN2
T06958	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P06746	POLB
T72702	DI0075	Cervical cancer	[ICD-11: 2C77]	P13726	F3
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