Compound ID	CDAMM02804
Common name	Taxuspine M
IUPAC name	[2,5,6-triacetyloxy-4-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] 3-phenylprop-2-enoate
Molecular formula	C₃₅H₄₄O₁₀

Experimental data

Retention time	23
Adduct	[M+Na]+
Actual mz	647.277
Theoretical mz	647.282
Error	8.68
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.5226

Identifiers and class information

Inchi key	KKUSQQKRXOHDJQ-IEQOTTARNA-N
Smiles	O=C(OC1C(=C)C2CC3(C(=C(C)C(OC(=O)C)C3)C(O)C(OC(=O)C)C2(C)C(OC(=O)C)C1)C(O)(C)C)C=CC=4C=CC=CC4
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00041194
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	78385562
PlantCyc ID
UNPD ID	UNPD49962
Coconut ID	CNP0103204
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)	10
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	624.727
Computed dipole moment(dipole)	4.246
Total solvent accessible surface area (SASA)	839.498
Hydrophobic component of SASA (FOSA)	489.12
Hydrophilic component of SASA (FISA)	171.335
Pie component of the SASA (PISA)	179.042
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1780.87
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	10.45
Free energy of solvation of dipole (dip^2/V)	0.0101258
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.017604
Globularity descriptor (glob)	0.846382
Predicted polarizability in cubic angstroms (QPpolrz)	60.405
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.229
Predicted octanol/gas partition coefficient (QPlogPoct)	29.306
Predicted water/gas partition coefficient (QPlogPw)	15.139
Predicted octanol/water partition coefficient (QPlogPo/w)	5.029
Predicted aqueous solubility (QPlogS)	-5.983
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.968
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.872
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	235.035
Predicted brain/blood partition coefficient (QPlogBB)	-1.634
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	103.423
Predicted skin permeability, log Kp (QPlogKp)	-3.086
PM3 calculated ionization potential (IP(ev))	9.474
PM3 calculated electron affinity (EA(eV))	0.815
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.962
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	72.915
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)	162.159
Number of nitrogen and oxygen atoms (#NandO)	10
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
O43826	SLC37A4	Glucose-6-phosphate translocase	T47306	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