Compound ID	CDAMM01976
Common name	Demethylphylloquinone
IUPAC name	2-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-dione
Molecular formula	C₃₀H₄₄O₂

Experimental data

Retention time	28.23
Adduct	[M+H]+
Actual mz	437.345
Theoretical mz	437.341
Error	8.97
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4183

Identifiers and class information

Inchi key	UDYIPZFWVJJQJF-NCELDCMTNA-N
Smiles	O=C1C=C(C(=O)C=2C=CC=CC12)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID	HMDB0004649
KNApSAcK ID
FooDB ID	FDB023391
DrugBank ID
ChEBI ID	CHEBI:31087
Pubchem Compound ID	636378
PlantCyc ID	CPD-6947
UNPD ID
Coconut ID	CNP0044087
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	6
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)	14
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	436.676
Computed dipole moment(dipole)	0.599
Total solvent accessible surface area (SASA)	1016.18
Hydrophobic component of SASA (FOSA)	717.356
Hydrophilic component of SASA (FISA)	117.838
Pie component of the SASA (PISA)	180.983
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1756.26
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.0002045
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.692769
Predicted polarizability in cubic angstroms (QPpolrz)	56.871
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.816
Predicted octanol/gas partition coefficient (QPlogPoct)	20.216
Predicted water/gas partition coefficient (QPlogPw)	5.049
Predicted octanol/water partition coefficient (QPlogPo/w)	8.201
Predicted aqueous solubility (QPlogS)	-11.1
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.091
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.366
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	755.863
Predicted brain/blood partition coefficient (QPlogBB)	-1.917
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	365.562
Predicted skin permeability, log Kp (QPlogKp)	-1.71
PM3 calculated ionization potential (IP(ev))	9.767
PM3 calculated electron affinity (EA(eV))	1.589
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	2.052
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
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)	56.22
Number of nitrogen and oxygen atoms (#NandO)	2
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’s rule of three (RuleOfThree)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
Q12809	KCNH2	HERG	T20251	SwissTargetPrediction
P34913	EPHX2	Epoxide hydratase	T35734	SwissTargetPrediction
P27338	MAOB	Monoamine oxidase B	T83011	SwissTargetPrediction
P28223	HTR2A	Serotonin 2a (5-HT2a) receptor	T32060	SwissTargetPrediction
P28335	HTR2C	Serotonin 2c (5-HT2c) receptor	T83813	SwissTargetPrediction
P31645	SLC6A4	Serotonin transporter (by homology)	T27812	SwissTargetPrediction
O00519	FAAH	Anandamide amidohydrolase	T11754	SwissTargetPrediction
P51681	CCR5	C-C chemokine receptor type 5	T09960	SwissTargetPrediction
Q9HC97	GPR35	G-protein coupled receptor 35	T56143	SwissTargetPrediction
P37288	AVPR1A	Vasopressin V1a receptor (by homology)	T79232	SwissTargetPrediction
Q08499	PDE4D	Phosphodiesterase 4D	T02001	SwissTargetPrediction
P49810	PSEN2	Gamma-secretase	T99204	SwissTargetPrediction
P25774	CTSS	Cathepsin S	T68290	SwissTargetPrediction
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SwissTargetPrediction
P25025	CXCR2	Interleukin-8 receptor B	T56923	SwissTargetPrediction
P00390	GSR	Glutathione reductase	T30803	SwissTargetPrediction
P49146	NPY2R	Neuropeptide Y receptor type 2	T10670	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T20251	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	Q12809	KCNH2
T35734	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P34913	EPHX2
T35734	DI0190	Hypertension	[ICD-11: BA00-BA04]	P34913	EPHX2
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
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
T27812	DI0033	Anxiety disorder	[ICD-11: 6B00-6B0Z]	P31645	SLC6A4
T27812	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	P31645	SLC6A4
T27812	DI0087	Chronic pain	[ICD-11: MG30]	P31645	SLC6A4
T27812	DI0096	concerning food/fluid intake symptom	[ICD-11: MG43]	P31645	SLC6A4
T27812	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	P31645	SLC6A4
T27812	DI0105	Cough	[ICD-11: MD12]	P31645	SLC6A4
T27812	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P31645	SLC6A4
T27812	DI0264	Migraine	[ICD-11: 8A80]	P31645	SLC6A4
T27812	DI0301	Nicotine use disorder	[ICD-11: 6C4A]	P31645	SLC6A4
T27812	DI0308	Obesity	[ICD-11: 5B80-5B81]	P31645	SLC6A4
T27812	DI0324	Pain	[ICD-11: MG30-MG3Z]	P31645	SLC6A4
T11754	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	O00519	FAAH
T09960	DI0184	Human immunodeficiency virus disease	[ICD-11: 1C60-1C62]	P51681	CCR5
T79232	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P37288	AVPR1A
T79232	DI0041	Autism spectrum disorder	[ICD-11: 6A02]	P37288	AVPR1A
T79232	DI0190	Hypertension	[ICD-11: BA00-BA04]	P37288	AVPR1A
T79232	DI0194	Hypo-osmolality/hyponatraemia	[ICD-11: 5C72]	P37288	AVPR1A
T79232	DI0236	Localisation	[ICD-11: N.A.]	P37288	AVPR1A
T02001	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	Q08499	PDE4D
T99204	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P49810	PSEN2
T99204	DI0380	Shoulder lesion	[ICD-11: FB53]	P49810	PSEN2
T99204	DI0390	Soft tissue disorder	[ICD-11: FB56]	P49810	PSEN2
T68290	DI0042	Autoimmune disease	[ICD-11: 4A40-4A45]	P25774	CTSS
T68290	DI0092	Coeliac disease	[ICD-11: DA95]	P25774	CTSS
T68290	DI0107	Crohn disease	[ICD-11: DD70]	P25774	CTSS
T68290	DI0120	Diabetes mellitus	[ICD-11: 5A10]	P25774	CTSS
T68290	DI0163	General pain disorder	[ICD-11: 8E43]	P25774	CTSS
T68290	DI0324	Pain	[ICD-11: MG30-MG3Z]	P25774	CTSS
T68290	DI0382	Sjogren syndrome	[ICD-11: 4A43]	P25774	CTSS
T56923	DI0155	Fungal infection	[ICD-11: 1F29-1F2F]	P25025	CXCR2
T56923	DI0324	Pain	[ICD-11: MG30-MG3Z]	P25025	CXCR2
T30803	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P00390	GSR
T10670	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P49146	NPY2R
T10670	DI0257	Metabolic disorder	[ICD-11: 5C50-5D2Z]	P49146	NPY2R
T10670	DI0308	Obesity	[ICD-11: 5B80-5B81]	P49146	NPY2R