Compound ID	CDAMM02154
Common name	Galbanic acid
IUPAC name	3-[2,3-dimethyl-2-[(2-oxochromen-7-yl)oxymethyl]-6-propan-2-ylidenecyclohexyl]propanoic acid
Molecular formula	C₂₄H₃₀O₅

Experimental data

Retention time	8.18
Adduct	[M+H]+
Actual mz	399.216
Theoretical mz	399.216
Error	1.44
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0253

Identifiers and class information

Inchi key	CVWWNYPTZYQCSE-UHFFFAOYNA-N
Smiles	O=C1OC=2C=C(OCC3(C)C(C(=C(C)C)CCC3C)CCC(=O)O)C=CC2C=C1
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0030163
KNApSAcK ID	C00034520
FooDB ID	FDB001972
DrugBank ID
ChEBI ID
Pubchem Compound ID	4220856
PlantCyc ID
UNPD ID	UNPD127056
Coconut ID	CNP0230811
LipidMAPS ID
NANPDB ID	NANPDB_4313

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)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	6
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	398.498
Computed dipole moment(dipole)	12.577
Total solvent accessible surface area (SASA)	664.217
Hydrophobic component of SASA (FOSA)	342.782
Hydrophilic component of SASA (FISA)	148.81
Pie component of the SASA (PISA)	172.625
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1253.13
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	5.25
Free energy of solvation of dipole (dip^2/V)	0.126221
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.007904
Globularity descriptor (glob)	0.84629
Predicted polarizability in cubic angstroms (QPpolrz)	41.792
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.343
Predicted octanol/gas partition coefficient (QPlogPoct)	19.863
Predicted water/gas partition coefficient (QPlogPw)	8.816
Predicted octanol/water partition coefficient (QPlogPo/w)	4.652
Predicted aqueous solubility (QPlogS)	-5.467
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.853
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.035
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	97.35
Predicted brain/blood partition coefficient (QPlogBB)	-1.183
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	50.734
Predicted skin permeability, log Kp (QPlogKp)	-3.078
PM3 calculated ionization potential (IP(ev))	9.308
PM3 calculated electron affinity (EA(eV))	0.977
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.594
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	89.774
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)	93.485
Number of nitrogen and oxygen atoms (#NandO)	5
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
Q9ULX7	CA14	Carbonic anhydrase XIV	T31992	SEA
P22748	CA4	Carbonic anhydrase IV	T53378	SEA
P27338	MAOB	Monoamine oxidase B	T83011	SEA
O15427	SLC16A3	Monocarboxylate transporter 4	T31788	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
T31992	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q9ULX7	CA14
T31992	DI0204	Inborn metabolism deficiency	[ICD-11: 5C50-5C59]	Q9ULX7	CA14
T53378	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P22748	CA4
T53378	DI0166	Glaucoma	[ICD-11: 9C61]	P22748	CA4
T53378	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P22748	CA4
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