Compound ID	CDAMM01727
Common name	12-O-Methylvolkensin
IUPAC name	[17-acetyloxy-8-(furan-3-yl)-12-hydroxy-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] 2-methylbut-2-enoate
Molecular formula	C₃₄H₄₆O₉

Experimental data

Retention time	14.98
Adduct	[M+H]+
Actual mz	599.327
Theoretical mz	599.321
Error	9.88
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.2657

Identifiers and class information

Inchi key	XDLKVPLICUIRQM-CDFQVKRJNA-N
Smiles	O=C(OC1CC(OC(=O)C)C2(C)COC3C(O)C4(C5=C(C)C(C6=COC=C6)CC5OC(OC)CC4C1(C)C32)C)C(=CC)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

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

Clitoria ternatea L.

External sources

HMDB ID
KNApSAcK ID	C00038154
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85211074
PlantCyc ID
UNPD ID	UNPD161364
Coconut ID	CNP0291979
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)	5
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	598.732
Computed dipole moment(dipole)	5.359
Total solvent accessible surface area (SASA)	825.025
Hydrophobic component of SASA (FOSA)	601.19
Hydrophilic component of SASA (FISA)	96.273
Pie component of the SASA (PISA)	127.561
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1706.46
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	11.3
Free energy of solvation of dipole (dip^2/V)	0.0168294
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0136966
Globularity descriptor (glob)	0.837072
Predicted polarizability in cubic angstroms (QPpolrz)	60.146
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.555
Predicted octanol/gas partition coefficient (QPlogPoct)	27.935
Predicted water/gas partition coefficient (QPlogPw)	14.719
Predicted octanol/water partition coefficient (QPlogPo/w)	4.716
Predicted aqueous solubility (QPlogS)	-6.088
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.086
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.777
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1210.44
Predicted brain/blood partition coefficient (QPlogBB)	-0.654
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	608.137
Predicted skin permeability, log Kp (QPlogKp)	-2.364
PM3 calculated ionization potential (IP(ev))	9.134
PM3 calculated electron affinity (EA(eV))	0.198
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.746
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	96.778
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)	114.774
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
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
P07900	HSP90AA1	Heat shock protein HSP 90-alpha	T18477	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T18477	DI0015	Acute upper respiratory infection	[ICD-11: CA07]	P07900	HSP90AA1
T18477	DI0037	Asthma	[ICD-11: CA23]	P07900	HSP90AA1