Compound ID	CDAMM01568
Common name	Kadangustin E
IUPAC name	(11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate
Molecular formula	C₃₂H₃₆O₁₀

Experimental data

Retention time	4.56
Adduct	[M+H]+
Actual mz	581.24
Theoretical mz	581.238
Error	2.97
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6536

Identifiers and class information

Inchi key	ZGVQUOCWHUQALV-UHFFFAOYNA-N
Smiles	O=C(OC1C=2C=C(OC)C(OC)=C(O)C2C3=C(OC)C(OC)=C(OC)C=C3C(OC(=O)C)C(C)C1C)C=4C=CC=CC4
Superclass	Phenylpropanoids and polyketides
Class	Tannins

Plant source

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

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00039514
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	56663631
PlantCyc ID
UNPD ID	UNPD90145
Coconut ID	CNP0326948
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	9
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	580.63
Computed dipole moment(dipole)	8.321
Total solvent accessible surface area (SASA)	867.667
Hydrophobic component of SASA (FOSA)	595.255
Hydrophilic component of SASA (FISA)	72.256
Pie component of the SASA (PISA)	200.156
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1701.03
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	8.5
Free energy of solvation of dipole (dip^2/V)	0.040709
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0097964
Globularity descriptor (glob)	0.794242
Predicted polarizability in cubic angstroms (QPpolrz)	58.054
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.121
Predicted octanol/gas partition coefficient (QPlogPoct)	25.659
Predicted water/gas partition coefficient (QPlogPw)	11.512
Predicted octanol/water partition coefficient (QPlogPo/w)	6.122
Predicted aqueous solubility (QPlogS)	-7.321
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.434
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.816
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	2045.02
Predicted brain/blood partition coefficient (QPlogBB)	-0.743
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1071.96
Predicted skin permeability, log Kp (QPlogKp)	-1.282
PM3 calculated ionization potential (IP(ev))	8.627
PM3 calculated electron affinity (EA(eV))	0.428
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	1.14
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	96.13
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)	120.669
Number of nitrogen and oxygen atoms (#NandO)	10
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
P08183	ABCB1	P-glycoprotein 1	T25258	SEA
P51511	MMP15	Matrix metalloproteinase 15	T81658	SEA
Q9H4B7	TUBB1	Tubulin beta-1 chain	T84397	SEA
P51843	NR0B1	Orphan nuclear receptor DAX-1	T23191	SEA
O75751	EMTH	Organic cation transporter 3	T55948	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
T84397	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q9H4B7	TUBB1