Compound ID	CDAMM02747
Common name	Assafoetidnol B
IUPAC name	[7,8-dihydroxy-1,1,4a-trimethyl-6-methylidene-5-[(2-oxochromen-7-yl)oxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
Molecular formula	C₂₆H₃₂O₇

Experimental data

Retention time	2.99
Adduct	[M+H]+
Actual mz	457.216
Theoretical mz	457.222
Error	12.85
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8031

Identifiers and class information

Inchi key	CKPWNMFJQJVNER-OAPOVIJKNA-N
Smiles	O=C1OC=2C=C(OCC3C(=C)C(O)C(O)C4C(C)(C)C(OC(=O)C)CCC34C)C=CC2C=C1
Superclass	Phenylpropanoids and polyketides
Class	Coumarins and derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00036773
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	73880586
PlantCyc ID
UNPD ID	UNPD13963
Coconut ID	CNP0119310
LipidMAPS ID
NANPDB ID	NANPDB_4307

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)	6
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	456.535
Computed dipole moment(dipole)	4.641
Total solvent accessible surface area (SASA)	743.023
Hydrophobic component of SASA (FOSA)	348.901
Hydrophilic component of SASA (FISA)	179.141
Pie component of the SASA (PISA)	214.981
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1384.43
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	8.65
Free energy of solvation of dipole (dip^2/V)	0.0155548
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0164638
Globularity descriptor (glob)	0.808496
Predicted polarizability in cubic angstroms (QPpolrz)	47.452
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.326
Predicted octanol/gas partition coefficient (QPlogPoct)	23.728
Predicted water/gas partition coefficient (QPlogPw)	14.314
Predicted octanol/water partition coefficient (QPlogPo/w)	3.257
Predicted aqueous solubility (QPlogS)	-5.634
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.617
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.656
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	198.203
Predicted brain/blood partition coefficient (QPlogBB)	-1.625
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	86.022
Predicted skin permeability, log Kp (QPlogKp)	-3.488
PM3 calculated ionization potential (IP(ev))	9.355
PM3 calculated electron affinity (EA(eV))	0.99
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	0.413
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	87.13
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)	119.9
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’s rule of three (RuleOfThree)	0

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
O43570	CA12	Carbonic anhydrase XII	T16987	SEA
Q16790	CA9	Carbonic anhydrase IX	T64567	SEA
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P27338	MAOB	Monoamine oxidase B	T83011	SEA
O75908	SOAT2	Acyl coenzyme A:cholesterol acyltransferase 2	T14463	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16987	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	O43570	CA12
T16987	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	O43570	CA12
T64567	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q16790	CA9
T83011	DI0115	Dementia	[ICD-11: 6D80-6D8Z]	P27338	MAOB
T83011	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P27338	MAOB
T83011	DI0190	Hypertension	[ICD-11: BA00-BA04]	P27338	MAOB
T83011	DI0243	Malaria	[ICD-11: 1F40-1F45]	P27338	MAOB
T83011	DI0264	Migraine	[ICD-11: 8A80]	P27338	MAOB
T83011	DI0331	Parkinsonism	[ICD-11: 8A00]	P27338	MAOB
T14463	DI0017	Adrenal cancer	[ICD-11: 2D11]	O75908	SOAT2