Compound ID	CDAMM00786
Common name	Desglucocheirotoxin
IUPAC name	5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Molecular formula	C₂₉H₄₂O₁₀

Experimental data

Retention time	0.39
Adduct	[M+K]+
Actual mz	589.244
Theoretical mz	589.241
Error	5.33
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.4643

Identifiers and class information

Inchi key	HULMNSIAKWANQO-UHFFFAOYNA-N
Smiles	O=CC12CCC(OC3OC(C)C(O)C(O)C3O)CC2(O)CCC4C1CCC5(C)C(C6=CC(=O)OC6)CCC45O
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Cinnamomum verum J. Presl

Convolvulus prostratus Forssk.

Clitoria ternatea L.

External sources

HMDB ID	HMDB0034362
KNApSAcK ID	C00003612
FooDB ID	FDB012729
DrugBank ID
ChEBI ID	CHEBI:27663
Pubchem Compound ID	2862
PlantCyc ID
UNPD ID	UNPD102764
Coconut ID	CNP0138077
LipidMAPS ID	LMST01120013
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	8
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	550.645
Computed dipole moment(dipole)	14.198
Total solvent accessible surface area (SASA)	775.874
Hydrophobic component of SASA (FOSA)	485.399
Hydrophilic component of SASA (FISA)	260.847
Pie component of the SASA (PISA)	29.628
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1542.41
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	14
Free energy of solvation of dipole (dip^2/V)	0.130691
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0360883
Globularity descriptor (glob)	0.832095
Predicted polarizability in cubic angstroms (QPpolrz)	50.719
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.358
Predicted octanol/gas partition coefficient (QPlogPoct)	32.462
Predicted water/gas partition coefficient (QPlogPw)	21.446
Predicted octanol/water partition coefficient (QPlogPo/w)	1.17
Predicted aqueous solubility (QPlogS)	-4.288
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.885
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.39
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	33.288
Predicted brain/blood partition coefficient (QPlogBB)	-2.43
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	12.506
Predicted skin permeability, log Kp (QPlogKp)	-5.454
PM3 calculated ionization potential (IP(ev))	10.009
PM3 calculated electron affinity (EA(eV))	0.685
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-0.163
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	48.086
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)	174.531
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’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
P56817	BACE1	Beta-secretase 1	T79031	SwissTargetPrediction
P28482	MAPK1	MAP kinase ERK2	T58970	SwissTargetPrediction
P09619	PDGFRB	Platelet-derived growth factor receptor beta	T59102	SwissTargetPrediction
P05023	ATP1A1	Sodium/potassium-transporting ATPase alpha-1 chain	T40800	SEA
Q9UNQ0	ABCG2	ATP-binding cassette sub-family G member 2	T56556	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T79031	DI0025	Alzheimer disease	[ICD-11: 8A20]	P56817	BACE1
T58970	DI0036	Arteries/arterioles disorder	[ICD-11: BD52]	P28482	MAPK1
T58970	DI0252	Melanoma	[ICD-11: 2C30]	P28482	MAPK1
T58970	DI0326	Pancreatic cancer	[ICD-11: 2C10]	P28482	MAPK1
T58970	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P28482	MAPK1
T59102	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P09619	PDGFRB
T59102	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P09619	PDGFRB
T59102	DI0403	Thrombocytopenia	[ICD-11: 3B64]	P09619	PDGFRB
T40800	DI0068	Cardiac arrhythmia	[ICD-11: BC9Z]	P05023	ATP1A1
T40800	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P05023	ATP1A1
T40800	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	P05023	ATP1A1
T40800	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P05023	ATP1A1
T40800	DI0186	Hyperhidrosis	[ICD-11: EE00]	P05023	ATP1A1
T40800	DI0243	Malaria	[ICD-11: 1F40-1F45]	P05023	ATP1A1
T40800	DI0397	Supraventricular tachyarrhythmia	[ICD-11: BC81]	P05023	ATP1A1
T56556	DI0218	Irritable bowel syndrome	[ICD-11: DD91]	Q9UNQ0	ABCG2
T56556	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q9UNQ0	ABCG2