Compound ID	CDAMM01261
Common name	Phorbol 12-tiglate 13-decanoate
IUPAC name	6\'-but-2-en-2-yl-3\',8,9-trihydroxy-7-methoxy-5\',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2\'-oxane]-3-one
Molecular formula	C₃₅H₅₂O₈

Experimental data

Retention time	12.96
Adduct	[M+H]+
Actual mz	601.376
Theoretical mz	601.373
Error	4.53
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8422

Identifiers and class information

Inchi key	QWYNFKKVBDGBLL-HLSXRVBWNA-N
Smiles	O=C1OC2CC(OC3(OC(C(=CC)C)C(C)CC3O)C2)CC=C(C)CC(C=CC=C(C)C4(O)C(O)C(OC)C(=CC14)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID
KNApSAcK ID	C00003466
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:28366
Pubchem Compound ID	85270169
PlantCyc ID
UNPD ID	UNPD119144
Coconut ID	CNP0202745
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	14
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	600.791
Computed dipole moment(dipole)	2.064
Total solvent accessible surface area (SASA)	882.482
Hydrophobic component of SASA (FOSA)	746.51
Hydrophilic component of SASA (FISA)	90.638
Pie component of the SASA (PISA)	45.334
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1810.3
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	8.35
Free energy of solvation of dipole (dip^2/V)	0.0023543
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0133812
Globularity descriptor (glob)	0.814004
Predicted polarizability in cubic angstroms (QPpolrz)	57.738
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.159
Predicted octanol/gas partition coefficient (QPlogPoct)	26.231
Predicted water/gas partition coefficient (QPlogPw)	10.833
Predicted octanol/water partition coefficient (QPlogPo/w)	6.459
Predicted aqueous solubility (QPlogS)	-6.823
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.206
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.758
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1368.92
Predicted brain/blood partition coefficient (QPlogBB)	-1.192
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	694.636
Predicted skin permeability, log Kp (QPlogKp)	-1.686
PM3 calculated ionization potential (IP(ev))	8.867
PM3 calculated electron affinity (EA(eV))	-0.105
Number of likely metabolic reactions (#metab)	14
Prediction of binding to human serum albumin (QPlogKhsa)	1.256
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	94.981
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)	101.175
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names