Compound ID	CDAMM01166
Common name	Montecristin
IUPAC name	4-(11,12-dihydroxydotriaconta-15,19-dienyl)-2-methyl-2H-furan-5-one
Molecular formula	C₃₇H₆₆O₄

Experimental data

Retention time	18.96
Adduct	[M+H]+
Actual mz	575.508
Theoretical mz	575.503
Error	8.03
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6461

Identifiers and class information

Inchi key	ULFROYYCMRNCTL-ACNZRUBCNA-N
Smiles	O=C1OC(C=C1CCCCCCCCCCC(O)C(O)CCC=CCCC=CCCCCCCCCCCCC)C
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0029795
KNApSAcK ID	C00044239
FooDB ID	FDB001003
DrugBank ID
ChEBI ID
Pubchem Compound ID	72794727
PlantCyc ID
UNPD ID	UNPD39588
Coconut ID	CNP0193108
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	10
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)	31
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	574.926
Computed dipole moment(dipole)	6.505
Total solvent accessible surface area (SASA)	1271.53
Hydrophobic component of SASA (FOSA)	1083.36
Hydrophilic component of SASA (FISA)	134.279
Pie component of the SASA (PISA)	53.896
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2306.48
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	6.4
Free energy of solvation of dipole (dip^2/V)	0.0183472
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0071182
Globularity descriptor (glob)	0.663953
Predicted polarizability in cubic angstroms (QPpolrz)	66.761
Predicted hexadecane/gas partition coefficient (QPlogPC16)	23.399
Predicted octanol/gas partition coefficient (QPlogPoct)	27.357
Predicted water/gas partition coefficient (QPlogPw)	6.454
Predicted octanol/water partition coefficient (QPlogPo/w)	10.075
Predicted aqueous solubility (QPlogS)	-11.823
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.523
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.227
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	527.876
Predicted brain/blood partition coefficient (QPlogBB)	-3.335
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	247.993
Predicted skin permeability, log Kp (QPlogKp)	-0.828
PM3 calculated ionization potential (IP(ev))	9.869
PM3 calculated electron affinity (EA(eV))	0.421
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	2.225
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	82.651
Number of nitrogen and oxygen atoms (#NandO)	4
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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
P17612	PRKACA	cAMP-dependent protein kinase alpha-catalytic subunit	T12808	SEA
O00519	FAAH	Anandamide amidohydrolase	T11754	SEA
P35408	PTGER4	Prostanoid EP4 receptor	T18876	SEA
P43088	PTGFR	Prostanoid FP receptor	T75797	SEA
Q9Y4D2	DAGLA	Sn1-specific diacylglycerol lipase alpha	T03150	SEA
Q92959	SLCO2A1	Prostaglandin transporter	T15518	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T12808	DI0279	Muscular atrophy	[ICD-11: 8B61]	P17612	PRKACA
T11754	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	O00519	FAAH
T18876	DI0037	Asthma	[ICD-11: CA23]	P35408	PTGER4
T18876	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P35408	PTGER4
T18876	DI0264	Migraine	[ICD-11: 8A80]	P35408	PTGER4
T18876	DI0303	Non-small-cell lung cancer	[ICD-11: 2C25]	P35408	PTGER4
T18876	DI0324	Pain	[ICD-11: MG30-MG3Z]	P35408	PTGER4
T18876	DI0360	Rectum cancer	[ICD-11: 2B92]	P35408	PTGER4
T18876	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P35408	PTGER4
T18876	DI0414	Transplanted organ/tissue	[ICD-11: QB63]	P35408	PTGER4
T75797	DI0003	Abortion	[ICD-11: JA00]	P43088	PTGFR
T75797	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P43088	PTGFR
T75797	DI0166	Glaucoma	[ICD-11: 9C61]	P43088	PTGFR