Compound ID	CDAMM01560
Common name	Clusin
IUPAC name	4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
Molecular formula	C₂₂H₂₆O₇

Experimental data

Retention time	5.05
Adduct	[M+K]+
Actual mz	441.136
Theoretical mz	441.131
Error	11.88
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.3471

Identifiers and class information

Inchi key	SOCNBZCAGNYAED-UHFFFAOYNA-N
Smiles	OC1OCC(CC2=CC=C3OCOC3=C2)C1CC4=CC(OC)=C(OC)C(OC)=C4
Superclass	Lignans, neolignans and related compounds
Class	Furanoid lignans

Plant source

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

External sources

HMDB ID	HMDB0029542
KNApSAcK ID	C00041984
FooDB ID	FDB000685
DrugBank ID
ChEBI ID
Pubchem Compound ID	44575537
PlantCyc ID
UNPD ID	UNPD138559
Coconut ID	CNP0263094
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)	8
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	402.443
Computed dipole moment(dipole)	4.901
Total solvent accessible surface area (SASA)	615.967
Hydrophobic component of SASA (FOSA)	422.359
Hydrophilic component of SASA (FISA)	32.607
Pie component of the SASA (PISA)	161.001
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1191.13
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	7.15
Free energy of solvation of dipole (dip^2/V)	0.0201677
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0116078
Globularity descriptor (glob)	0.882227
Predicted polarizability in cubic angstroms (QPpolrz)	37.916
Predicted hexadecane/gas partition coefficient (QPlogPC16)	10.938
Predicted octanol/gas partition coefficient (QPlogPoct)	17.52
Predicted water/gas partition coefficient (QPlogPw)	9.261
Predicted octanol/water partition coefficient (QPlogPo/w)	3.762
Predicted aqueous solubility (QPlogS)	-3.602
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.408
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.205
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	4860.55
Predicted brain/blood partition coefficient (QPlogBB)	-0.198
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	2732.6
Predicted skin permeability, log Kp (QPlogKp)	-0.785
PM3 calculated ionization potential (IP(ev))	8.996
PM3 calculated electron affinity (EA(eV))	0.106
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.142
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)	70.245
Number of nitrogen and oxygen atoms (#NandO)	7
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
P28223	HTR2A	Serotonin 2a (5-HT2a) receptor	T32060	SEA
P28335	HTR2C	Serotonin 2c (5-HT2c) receptor	T83813	SEA
P41595	HTR2B	Serotonin 2b (5-HT2b) receptor	T31204	SEA
Q99705	MCHR1	Melanin-concentrating hormone receptor 1	T09572	SEA
Q15465	SHH	Sonic hedgehog protein (by homology)	T12075	SEA
P08183	ABCB1	P-glycoprotein 1	T25258	SEA
P13497	BMP1	Bone morphogenetic protein 1	T53350	SEA
P25101	EDNRA	Endothelin receptor ET-A	T23499	SEA
O76074	PDE5A	Phosphodiesterase 5A	T07663	SEA
P24530	EDNRB	Endothelin receptor ET-B	T92828	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P19438	TNFRSF1A	Tumor necrosis factor receptor R1	T86552	SEA
Q9H4B7	TUBB1	Tubulin beta-1 chain	T84397	SEA
P51843	NR0B1	Orphan nuclear receptor DAX-1	T23191	SEA
Q7RTX1	TAS1R1	Taste receptor	T41263	SEA
Q8N183	NDUFAF2	HUMAN NADH:ubiquinone oxidoreductase complex assembly factor 2	T01453	SEA
Q9P0J0	NDUFA13	Mitochondrial complex I	T82391	SEA
Q9Y6M9	NDUFB9	HUMAN NADH:ubiquinone oxidoreductase subunit B9	T01465	SEA
Q8N183	NDUFAF2	HUMAN NADH:ubiquinone oxidoreductase complex assembly factor 2	T01453	SEA
P03897	MT-ND3	NADH dehydrogenase	T77195	SEA
Q02880	TOP2B	DNA topoisomerase II beta	T85733	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T32060	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P28223	HTR2A
T32060	DI0033	Anxiety disorder	[ICD-11: 6B00-6B0Z]	P28223	HTR2A
T32060	DI0073	Cerebral ischaemia	[ICD-11: 8B1Z]	P28223	HTR2A
T32060	DI0270	Mood disorder	[ICD-11: 6A60-6E23]	P28223	HTR2A
T32060	DI0331	Parkinsonism	[ICD-11: 8A00]	P28223	HTR2A
T32060	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P28223	HTR2A
T32060	DI0370	Schizophrenia	[ICD-11: 6A20]	P28223	HTR2A
T83813	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P28335	HTR2C
T83813	DI0264	Migraine	[ICD-11: 8A80]	P28335	HTR2C
T83813	DI0308	Obesity	[ICD-11: 5B80-5B81]	P28335	HTR2C
T83813	DI0324	Pain	[ICD-11: MG30-MG3Z]	P28335	HTR2C
T83813	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P28335	HTR2C
T31204	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	P41595	HTR2B
T31204	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P41595	HTR2B
T31204	DI0337	Pituitary gland disorder	[ICD-11: 5A60-5A61]	P41595	HTR2B
T31204	DI0354	Psychotic disorder	[ICD-11: 6A20-6A25]	P41595	HTR2B
T09572	DI0308	Obesity	[ICD-11: 5B80-5B81]	Q99705	MCHR1
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1
T23499	DI0070	Cardiovascular disease	[ICD-11: BA00-BE2Z]	P25101	EDNRA
T23499	DI0356	Pulmonary hypertension	[ICD-11: BB01]	P25101	EDNRA
T23499	DI0425	Urinary system clinical symptom	[ICD-11: MF8Y]	P25101	EDNRA
T07663	DI0190	Hypertension	[ICD-11: BA00-BA04]	O76074	PDE5A
T07663	DI0213	Innate/adaptive immunodeficiency	[ICD-11: 4A00]	O76074	PDE5A
T07663	DI0378	Sexual dysfunction	[ICD-11: HA00-HA01]	O76074	PDE5A
T07663	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	O76074	PDE5A
T92828	DI0070	Cardiovascular disease	[ICD-11: BA00-BE2Z]	P24530	EDNRB
T92828	DI0356	Pulmonary hypertension	[ICD-11: BB01]	P24530	EDNRB
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T86552	DI0060	Brain cancer	[ICD-11: 2A00]	P19438	TNFRSF1A
T86552	DI0321	Ovarian cancer	[ICD-11: 2C73]	P19438	TNFRSF1A
T84397	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q9H4B7	TUBB1
T41263	DI0078	Cholera	[ICD-11: 1A00]	Q7RTX1	TAS1R1
T82391	DI0069	Cardiomyopathy	[ICD-11: BC43]	Q9P0J0	NDUFA13
T77195	DI0331	Parkinsonism	[ICD-11: 8A00]	P03897	MT-ND3
T85733	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q02880	TOP2B
T85733	DI0076	Chemoprotection	[ICD-11: N.A.]	Q02880	TOP2B