Compound ID	CDAMM02594
Common name	Euphorbia factor Ti2
IUPAC name	[14-acetyloxy-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] deca-2,4,6-trienoate
Molecular formula	C₃₂H₄₂O₇

Experimental data

Retention time	13.17
Adduct	[M+Na]+
Actual mz	561.277
Theoretical mz	561.282
Error	9.83
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.5042

Identifiers and class information

Inchi key	HZIPPZZEKIZPCY-ZVJIWEFKNA-N
Smiles	O=C(OC12C(OC(=O)C)C(C)C3(O)C4C=C(C(=O)C4CC(=CC3C1C2(C)C)CO)C)C=CC=CC=CCCC
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

Clitoria ternatea L.

External sources

HMDB ID
KNApSAcK ID	C00003425
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:4941
Pubchem Compound ID	5088393
PlantCyc ID
UNPD ID	UNPD30747
Coconut ID	CNP0145875
LipidMAPS ID
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)	12
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	538.68
Computed dipole moment(dipole)	4.743
Total solvent accessible surface area (SASA)	876.852
Hydrophobic component of SASA (FOSA)	642.485
Hydrophilic component of SASA (FISA)	140.718
Pie component of the SASA (PISA)	93.648
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1708.96
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	8.45
Free energy of solvation of dipole (dip^2/V)	0.013164
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0136284
Globularity descriptor (glob)	0.788365
Predicted polarizability in cubic angstroms (QPpolrz)	55.428
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.195
Predicted octanol/gas partition coefficient (QPlogPoct)	25.827
Predicted water/gas partition coefficient (QPlogPw)	12.029
Predicted octanol/water partition coefficient (QPlogPo/w)	5.47
Predicted aqueous solubility (QPlogS)	-7.015
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.617
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.403
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	458.643
Predicted brain/blood partition coefficient (QPlogBB)	-1.669
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	213.032
Predicted skin permeability, log Kp (QPlogKp)	-2.631
PM3 calculated ionization potential (IP(ev))	9.095
PM3 calculated electron affinity (EA(eV))	0.956
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	1.031
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	80.69
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)	121.739
Number of nitrogen and oxygen atoms (#NandO)	7
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	SwissTargetPrediction
P24723	PRKCH	Protein kinase C eta	T40149	SwissTargetPrediction
P05771	PRKCB	Protein kinase C beta	T40276	SwissTargetPrediction
Q02156	PRKCE	Protein kinase C epsilon	T00895	SwissTargetPrediction
Q05655	PRKCD	Protein kinase C delta	T44861	SwissTargetPrediction
Q13976	PRKG1	cGMP-dependent protein kinase 1 beta	T78543	SwissTargetPrediction
Q04759	PRKCQ	Protein kinase C theta	T23995	SwissTargetPrediction
P05129	PRKCG	Protein kinase C gamma	T47107	SwissTargetPrediction
Q9HBA0	TRPV4	Transient receptor potential cation channel subfamily V member 4	T64213	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T12808	DI0279	Muscular atrophy	[ICD-11: 8B61]	P17612	PRKACA
T40149	DI0184	Human immunodeficiency virus disease	[ICD-11: 1C60-1C62]	P24723	PRKCH
T40276	DI0123	Diffuse large B-cell lymphoma	[ICD-11: 2A81]	P05771	PRKCB
T40276	DI0241	Lymphoma	[ICD-11: 2A80-2A86]	P05771	PRKCB
T40276	DI0245	Malignant haematopoietic neoplasm	[ICD-11: 2B33]	P05771	PRKCB
T00895	DI0033	Anxiety disorder	[ICD-11: 6B00-6B0Z]	Q02156	PRKCE
T00895	DI0243	Malaria	[ICD-11: 1F40-1F45]	Q02156	PRKCE
T44861	DI0287	Myocardial infarction	[ICD-11: BA41-BA43]	Q05655	PRKCD
T23995	DI0413	Transplant rejection	[ICD-11: NE84]	Q04759	PRKCQ
T47107	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P05129	PRKCG
T47107	DI0248	Mastocytosis	[ICD-11: 2A21]	P05129	PRKCG
T64213	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	Q9HBA0	TRPV4
T64213	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	Q9HBA0	TRPV4
T64213	DI0183	Hodgkin lymphoma	[ICD-11: 2B30]	Q9HBA0	TRPV4