Compound ID	CDAMM00837
Common name	(3\'x,5\'a,9\'x,10\'b)-O-(3-Hydroxy-6-oxo-7-drimen-11-yl)umbelliferone
IUPAC name	7-[(6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one
Molecular formula	C₂₄H₂₈O₅

Experimental data

Retention time	14.7
Adduct	[M+H]+
Actual mz	397.207
Theoretical mz	397.201
Error	13.66
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.5143

Identifiers and class information

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

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0039042
KNApSAcK ID	C00047967
FooDB ID	FDB018539
DrugBank ID
ChEBI ID	CHEBI:70612
Pubchem Compound ID	3725594
PlantCyc ID
UNPD ID	UNPD66566
Coconut ID	CNP0308937
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)	4
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	396.482
Computed dipole moment(dipole)	7.35
Total solvent accessible surface area (SASA)	659.596
Hydrophobic component of SASA (FOSA)	309.078
Hydrophilic component of SASA (FISA)	134.289
Pie component of the SASA (PISA)	216.229
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1224.99
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	6.95
Free energy of solvation of dipole (dip^2/V)	0.044096
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0105367
Globularity descriptor (glob)	0.839411
Predicted polarizability in cubic angstroms (QPpolrz)	42.367
Predicted hexadecane/gas partition coefficient (QPlogPC16)	12.293
Predicted octanol/gas partition coefficient (QPlogPoct)	19.883
Predicted water/gas partition coefficient (QPlogPw)	11.119
Predicted octanol/water partition coefficient (QPlogPo/w)	3.394
Predicted aqueous solubility (QPlogS)	-5.078
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.239
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.162
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	527.761
Predicted brain/blood partition coefficient (QPlogBB)	-0.948
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	247.935
Predicted skin permeability, log Kp (QPlogKp)	-2.849
PM3 calculated ionization potential (IP(ev))	9.335
PM3 calculated electron affinity (EA(eV))	0.967
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.417
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	95.542
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)	87.724
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
P27338	MAOB	Monoamine oxidase B	T83011	SEA
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	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