Compound ID	CDAMM01963
Common name	12-Tetradecanoylphorbol 13-acetate
IUPAC name	[13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
Molecular formula	C₃₆H₅₆O₈

Experimental data

Retention time	16.65
Adduct	[M+H]+
Actual mz	617.401
Theoretical mz	617.405
Error	6.12
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1315

Identifiers and class information

Inchi key	PHEDXBVPIONUQT-QQZQVUMWNA-N
Smiles	O=C(OC12C(OC(=O)CCCCCCCCCCCCC)C(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(=CC43)C)C1C2(C)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Curcuma oligantha Trimen

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00003491
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:37537
Pubchem Compound ID	4792
PlantCyc ID
UNPD ID	UNPD64867
Coconut ID	CNP0307450
LipidMAPS ID	LMPR0104330002
NANPDB ID	NANPDB_2504

Pharmacokinetic properties

Number of descriptor values(#stars)	8
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)	18
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	616.834
Computed dipole moment(dipole)	2.659
Total solvent accessible surface area (SASA)	1056.88
Hydrophobic component of SASA (FOSA)	880.93
Hydrophilic component of SASA (FISA)	158.782
Pie component of the SASA (PISA)	17.169
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2046.57
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	9.2
Free energy of solvation of dipole (dip^2/V)	0.0034557
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0150773
Globularity descriptor (glob)	0.737605
Predicted polarizability in cubic angstroms (QPpolrz)	64.356
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.565
Predicted octanol/gas partition coefficient (QPlogPoct)	30.278
Predicted water/gas partition coefficient (QPlogPw)	12.945
Predicted octanol/water partition coefficient (QPlogPo/w)	6.857
Predicted aqueous solubility (QPlogS)	-8.8
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.812
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.86
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	309.154
Predicted brain/blood partition coefficient (QPlogBB)	-2.467
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	139.088
Predicted skin permeability, log Kp (QPlogKp)	-2.657
PM3 calculated ionization potential (IP(ev))	9.339
PM3 calculated electron affinity (EA(eV))	0.406
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	1.433
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	85.746
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)	140.985
Number of nitrogen and oxygen atoms (#NandO)	8
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
P24723	PRKCH	Protein kinase C eta	T40149	SEA
P05771	PRKCB	Protein kinase C beta	T40276	SEA
Q02156	PRKCE	Protein kinase C epsilon	T00895	SEA
Q13976	PRKG1	cGMP-dependent protein kinase 1 beta	T78543	SEA
Q04759	PRKCQ	Protein kinase C theta	T23995	SEA
P05129	PRKCG	Protein kinase C gamma	T47107	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
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
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