Compound ID	CDAMM02717
Common name	Taxuspine C
IUPAC name	(2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl) 3-phenylprop-2-enoate
Molecular formula	C₃₅H₄₂O₉

Experimental data

Retention time	23.97
Adduct	[M+H]+
Actual mz	607.29
Theoretical mz	607.29
Error	1.11
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	8.7407

Identifiers and class information

Inchi key	RDKGWOCOLMOGRF-ZYNUHGFLNA-N
Smiles	O=C(OC1C(=C)C23C(OC(=O)C)C4CC(=O)C(C)C3(C(OC(=O)C)C(OC(=O)C)C2(C)CC1)C4(C)C)C=CC=5C=CC=CC5
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00041188
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73193551
PlantCyc ID
UNPD ID	UNPD170412
Coconut ID	CNP0280706
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	7
Number of reactive functional groups (#rtvFG)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	606.711
Computed dipole moment(dipole)	4.771
Total solvent accessible surface area (SASA)	855.396
Hydrophobic component of SASA (FOSA)	487.078
Hydrophilic component of SASA (FISA)	139.4
Pie component of the SASA (PISA)	228.917
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1746.94
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	10
Free energy of solvation of dipole (dip^2/V)	0.0130293
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.820068
Predicted polarizability in cubic angstroms (QPpolrz)	61.45
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.777
Predicted octanol/gas partition coefficient (QPlogPoct)	26.431
Predicted water/gas partition coefficient (QPlogPw)	12.589
Predicted octanol/water partition coefficient (QPlogPo/w)	5.125
Predicted aqueous solubility (QPlogS)	-6.051
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.736
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.535
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	472.027
Predicted brain/blood partition coefficient (QPlogBB)	-1.24
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	219.759
Predicted skin permeability, log Kp (QPlogKp)	-2.61
PM3 calculated ionization potential (IP(ev))	9.483
PM3 calculated electron affinity (EA(eV))	0.775
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.717
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	78.898
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)	151.504
Number of nitrogen and oxygen atoms (#NandO)	9
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
P08183	ABCB1	P-glycoprotein 1	T25258	SEA
O75884	RBBP9	Putative hydrolase RBBP9	T12084	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1