Compound ID	CDAMM01705
Common name	Taxchinin B
IUPAC name	[2,9,11,16-tetraacetyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-(3-phenylprop-2-enoyloxy)-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
Molecular formula	C₄₄H₅₀O₁₄

Experimental data

Retention time	5.47
Adduct	[M+H]+
Actual mz	803.323
Theoretical mz	803.327
Error	5.45
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.3318

Identifiers and class information

Inchi key	CDOYUNMEWKKPNW-FMQUCBEENA-N
Smiles	O=C(OC1C(=C2C(OC(=O)C=3C=CC=CC3)C(OC(=O)C)C4(C)C(OC(=O)C)CC5OCC5(OC(=O)C)C4C(OC(=O)C)C2(C1)C(O)(C)C)C)C=CC=6C=CC=CC6
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00041153
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	78385525
PlantCyc ID
UNPD ID	UNPD112838
Coconut ID	CNP0246061
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	6
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	802.871
Computed dipole moment(dipole)	9.214
Total solvent accessible surface area (SASA)	986.303
Hydrophobic component of SASA (FOSA)	467.508
Hydrophilic component of SASA (FISA)	148.091
Pie component of the SASA (PISA)	370.704
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2157.58
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	14.75
Free energy of solvation of dipole (dip^2/V)	0.0393523
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0149548
Globularity descriptor (glob)	0.818714
Predicted polarizability in cubic angstroms (QPpolrz)	76.027
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.363
Predicted octanol/gas partition coefficient (QPlogPoct)	36.256
Predicted water/gas partition coefficient (QPlogPw)	18.968
Predicted octanol/water partition coefficient (QPlogPo/w)	5.961
Predicted aqueous solubility (QPlogS)	-6.324
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.943
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.233
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	390.436
Predicted brain/blood partition coefficient (QPlogBB)	-1.633
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	179.005
Predicted skin permeability, log Kp (QPlogKp)	-1.791
PM3 calculated ionization potential (IP(ev))	9.395
PM3 calculated electron affinity (EA(eV))	0.713
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.89
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	69.354
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)	192.877
Number of nitrogen and oxygen atoms (#NandO)	14
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
Number of violations of Jorgensenâ€™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

Target associated diseases

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