Compound ID	CDAMM01825
Common name	Musabalbisiane C
IUPAC name	2-[5\'-(furan-3-yl)-2\',8-dihydroxy-1,4a,6,8a-tetrakis(hydroxymethyl)-2-(2-methylbut-2-enoyloxy)spiro[2,3,4,6,7,8-hexahydronaphthalene-5,3\'-oxolane]-1-yl]acetic acid
Molecular formula	C₂₈H₄₀O₁₂

Experimental data

Retention time	5.73
Adduct	[M+Na]+
Actual mz	591.244
Theoretical mz	591.241
Error	3.86
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.4625

Identifiers and class information

Inchi key	CPJNTZBFGMGXON-SABXSVLRNA-N
Smiles	O=C(O)CC1(CO)C(OC(=O)C(=CC)C)CCC2(CO)C3(CC(OC3O)C4=COC=C4)C(CO)CC(O)C12CO
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

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

External sources

HMDB ID	HMDB0038682
KNApSAcK ID
FooDB ID	FDB018086
DrugBank ID
ChEBI ID
Pubchem Compound ID	163037734
PlantCyc ID
UNPD ID	UNPD33988
Coconut ID	CNP0317865
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	14
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	568.617
Computed dipole moment(dipole)	9.786
Total solvent accessible surface area (SASA)	709.55
Hydrophobic component of SASA (FOSA)	323.091
Hydrophilic component of SASA (FISA)	258.222
Pie component of the SASA (PISA)	128.238
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1469.66
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	16.4
Free energy of solvation of dipole (dip^2/V)	0.0651675
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0611518
Globularity descriptor (glob)	0.881036
Predicted polarizability in cubic angstroms (QPpolrz)	44.897
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.013
Predicted octanol/gas partition coefficient (QPlogPoct)	35.301
Predicted water/gas partition coefficient (QPlogPw)	27.373
Predicted octanol/water partition coefficient (QPlogPo/w)	0.388
Predicted aqueous solubility (QPlogS)	-2.098
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.268
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.261
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	8.929
Predicted brain/blood partition coefficient (QPlogBB)	-2.498
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	3.836
Predicted skin permeability, log Kp (QPlogKp)	-4.483
PM3 calculated ionization potential (IP(ev))	9.136
PM3 calculated electron affinity (EA(eV))	-0.165
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	-0.899
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	7.362
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)	190.265
Number of nitrogen and oxygen atoms (#NandO)	12
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
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
P41145	OPRK1	Kappa Opioid receptor	T60693	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T60693	DI0304	Non-specific cutaneous vascular symptom	[ICD-11: ME64]	P41145	OPRK1
T60693	DI0324	Pain	[ICD-11: MG30-MG3Z]	P41145	OPRK1
T60693	DI0349	Pruritus	[ICD-11: EC90]	P41145	OPRK1