Compound ID	CDAMM02282
Common name	Artemoin D
IUPAC name	4-(13,14-dihydroxytriacontyl)-2-methyl-2H-furan-5-one
Molecular formula	C₃₅H₆₆O₄

Experimental data

Retention time	14.66
Adduct	[M+H]+
Actual mz	551.503
Theoretical mz	551.503
Error	0.86
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1251

Identifiers and class information

Inchi key	CAGLXILDKKCMCR-UHFFFAOYNA-N
Smiles	O=C1OC(C=C1CCCCCCCCCCCCC(O)C(O)CCCCCCCCCCCCCCCC)C
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0033607
KNApSAcK ID	C00038515
FooDB ID	FDB011695
DrugBank ID
ChEBI ID
Pubchem Compound ID	131751462
PlantCyc ID
UNPD ID	UNPD10510
Coconut ID	CNP0216752
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	11
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)	550.904
Computed dipole moment(dipole)	5.846
Total solvent accessible surface area (SASA)	1253.76
Hydrophobic component of SASA (FOSA)	1096.05
Hydrophilic component of SASA (FISA)	124.48
Pie component of the SASA (PISA)	33.228
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2229.24
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	6.4
Free energy of solvation of dipole (dip^2/V)	0.0153323
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.007219
Globularity descriptor (glob)	0.658246
Predicted polarizability in cubic angstroms (QPpolrz)	63.473
Predicted hexadecane/gas partition coefficient (QPlogPC16)	22.618
Predicted octanol/gas partition coefficient (QPlogPoct)	26.004
Predicted water/gas partition coefficient (QPlogPw)	6.204
Predicted octanol/water partition coefficient (QPlogPo/w)	9.62
Predicted aqueous solubility (QPlogS)	-11.497
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.03
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.22
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	653.811
Predicted brain/blood partition coefficient (QPlogBB)	-3.22
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	312.519
Predicted skin permeability, log Kp (QPlogKp)	-0.72
PM3 calculated ionization potential (IP(ev))	10.608
PM3 calculated electron affinity (EA(eV))	0.452
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	2.005
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)	80.368
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)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
P06746	POLB	DNA polymerase beta (by homology)	T06958	SEA
P43116	PTGER2	Prostanoid EP2 receptor	T38529	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
P19971	TYMP	Thymidine phosphorylase	T59929	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
Q99500	S1PR3	Sphingosine 1-phosphate receptor Edg-3	T11241	SEA
O95136	S1PR2	Sphingosine 1-phosphate receptor Edg-5	T47888	SEA
O95977	S1PR4	Sphingosine 1-phosphate receptor Edg-6	T17523	SEA
Q9NQS5	GPR84	G-protein coupled receptor 84	T98091	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T06958	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P06746	POLB
T38529	DI0003	Abortion	[ICD-11: JA00]	P43116	PTGER2
T38529	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P43116	PTGER2
T38529	DI0121	Diabetic foot ulcer	[ICD-11: BD54]	P43116	PTGER2
T38529	DI0166	Glaucoma	[ICD-11: 9C61]	P43116	PTGER2
T38529	DI0356	Pulmonary hypertension	[ICD-11: BB01]	P43116	PTGER2
T38529	DI0378	Sexual dysfunction	[ICD-11: HA00-HA01]	P43116	PTGER2
T38529	DI0413	Transplant rejection	[ICD-11: NE84]	P43116	PTGER2
T59929	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P19971	TYMP
T11241	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q99500	S1PR3
T47888	DI0419	Ulcerative colitis	[ICD-11: DD71]	O95136	S1PR2
T98091	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	Q9NQS5	GPR84
T98091	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	Q9NQS5	GPR84