Compound ID	CDAMM01421
Common name	Nevskin
IUPAC name	7-[(2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one
Molecular formula	C₂₄H₃₂O₅

Experimental data

Retention time	8.31
Adduct	[M+K]+
Actual mz	439.188
Theoretical mz	439.188
Error	1.5
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7524

Identifiers and class information

Inchi key	WNANPKYNOALKIV-UHFFFAOYNA-N
Smiles	O=C1OC=2C=C(OCC3C(O)(C)CCC4C(C)(C)C(O)CCC34C)C=CC2C=C1
Superclass	Phenylpropanoids and polyketides
Class	Coumarins and derivatives

Plant source

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

External sources

HMDB ID	HMDB0030162
KNApSAcK ID	C00037111
FooDB ID	FDB001971
DrugBank ID
ChEBI ID
Pubchem Compound ID	495442
PlantCyc ID
UNPD ID	UNPD122055
Coconut ID	CNP0216545
LipidMAPS ID
NANPDB ID	NANPDB_4270

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)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	400.514
Computed dipole moment(dipole)	5.781
Total solvent accessible surface area (SASA)	665.26
Hydrophobic component of SASA (FOSA)	340.12
Hydrophilic component of SASA (FISA)	131.126
Pie component of the SASA (PISA)	194.014
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1249.15
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	5.7
Free energy of solvation of dipole (dip^2/V)	0.0267498
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0121171
Globularity descriptor (glob)	0.843174
Predicted polarizability in cubic angstroms (QPpolrz)	42.479
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.56
Predicted octanol/gas partition coefficient (QPlogPoct)	20.403
Predicted water/gas partition coefficient (QPlogPw)	10.973
Predicted octanol/water partition coefficient (QPlogPo/w)	3.926
Predicted aqueous solubility (QPlogS)	-5.433
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.567
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.995
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	565.497
Predicted brain/blood partition coefficient (QPlogBB)	-0.967
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	267.151
Predicted skin permeability, log Kp (QPlogKp)	-2.773
PM3 calculated ionization potential (IP(ev))	9.209
PM3 calculated electron affinity (EA(eV))	0.873
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	0.663
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	84.124
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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	SwissTargetPrediction and SEA
Q16790	CA9	Carbonic anhydrase IX	T64567	SwissTargetPrediction and SEA
P43166	CA7	Carbonic anhydrase VII	T37541	SwissTargetPrediction and SEA
P23280	CA6	Carbonic anhydrase VI	T06569	SEA
Q9ULX7	CA14	Carbonic anhydrase XIV	T31992	SEA
P22748	CA4	Carbonic anhydrase IV	T53378	SEA
P27338	MAOB	Monoamine oxidase B	T83011	SEA
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SEA
P17706	PTPN2	T-cell protein-tyrosine phosphatase	T49156	SEA
P06276	BCHE	Butyrylcholinesterase	T99799	SEA
P01584	IL1B	Interleukin-1 beta	T42000	SEA
Q15119	PDK2	Pyruvate dehydrogenase kinase isoform 2	T17967	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	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
T06569	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P23280	CA6
T06569	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P23280	CA6
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
T16347	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P18031	PTPN1
T16347	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P18031	PTPN1
T16347	DI0308	Obesity	[ICD-11: 5B80-5B81]	P18031	PTPN1
T16347	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P18031	PTPN1
T49156	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P17706	PTPN2
T99799	DI0324	Pain	[ICD-11: MG30-MG3Z]	P06276	BCHE
T99799	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	P06276	BCHE
T42000	DI0267	Mineral excesses	[ICD-11: 5B91]	P01584	IL1B
T42000	DI0269	Monogenic autoinflammatory syndrome	[ICD-11: 4A60]	P01584	IL1B
T42000	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P01584	IL1B
T42000	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P01584	IL1B
T17967	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	Q15119	PDK2