Compound ID	CDAMM01969
Common name	5-Heptadecyl-1,3-benzenediol
IUPAC name	5-heptadecylbenzene-1,3-diol
Molecular formula	C₂₃H₄₀O₂

Experimental data

Retention time	8.12
Adduct	[M+H]+
Actual mz	349.315
Theoretical mz	349.31
Error	14.1
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6502

Identifiers and class information

Inchi key	BBGNINPPDHJETF-UHFFFAOYSA-N
Smiles	OC=1C=C(O)C=C(C1)CCCCCCCCCCCCCCCCC
Superclass	Benzenoids
Class	Phenols

Plant source

Curcuma oligantha Trimen

Convolvulus prostratus Forssk.

Clitoria ternatea L.

External sources

HMDB ID	HMDB0038530
KNApSAcK ID
FooDB ID	FDB017915
DrugBank ID
ChEBI ID
Pubchem Compound ID	181700
PlantCyc ID
UNPD ID	UNPD38077
Coconut ID	CNP0249632
LipidMAPS ID	LMPK15030003
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)	18
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	348.568
Computed dipole moment(dipole)	1.607
Total solvent accessible surface area (SASA)	845.306
Hydrophobic component of SASA (FOSA)	623.527
Hydrophilic component of SASA (FISA)	109.337
Pie component of the SASA (PISA)	112.442
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1450.11
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	1.5
Free energy of solvation of dipole (dip^2/V)	0.001781
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0025095
Globularity descriptor (glob)	0.732968
Predicted polarizability in cubic angstroms (QPpolrz)	41.395
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.193
Predicted octanol/gas partition coefficient (QPlogPoct)	16.278
Predicted water/gas partition coefficient (QPlogPw)	3.698
Predicted octanol/water partition coefficient (QPlogPo/w)	6.912
Predicted aqueous solubility (QPlogS)	-7.968
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.876
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.389
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	910.038
Predicted brain/blood partition coefficient (QPlogBB)	-1.878
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	446.784
Predicted skin permeability, log Kp (QPlogKp)	-1.41
PM3 calculated ionization potential (IP(ev))	9.054
PM3 calculated electron affinity (EA(eV))	-0.237
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	1.401
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)	45.136
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
P21554	CNR1	Cannabinoid receptor 1 (by homology)	T76685	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
P09917	ALOX5	Arachidonate 5-lipoxygenase	T00140	SEA
Q9HC97	GPR35	G-protein coupled receptor 35	T56143	SEA
P10827	THRA	Thyroid hormone receptor alpha	T79591	SEA
P10828	THRB	Thyroid hormone receptor beta-1	T98933	SEA
P34972	CNR2	Cannabinoid receptor 2	T37693	SEA
P47712	PLA2G4A	Cytosolic phospholipase A2	T14834	SEA
Q8TDS5	OXER1	Oxoeicosanoid receptor 1	T68834	SEA
Q9H228	S1PR5	Sphingosine 1-phosphate receptor Edg-8	T50089	SEA
P21453	S1PR1	Sphingosine 1-phosphate receptor Edg-1	T13852	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
Q9NR97	TLR8	Toll-like receptor 8	T48703	SEA
Q9NRA0	SPHK2	Sphingosine kinase 2	T31989	SEA
Q9HBW0	LPAR2	Lysophosphatidic acid receptor Edg-4	T39380	SEA
Q99500	S1PR3	Sphingosine 1-phosphate receptor Edg-3	T11241	SEA
P10826	RARB	Retinoic acid receptor beta	T61657	SEA
Q14330	GPR18	N-arachidonyl glycine receptor	T72267	SEA
O94759	TRPM2	Transient receptor potential cation channel subfamily M member 2	T78205	SEA
O95136	S1PR2	Sphingosine 1-phosphate receptor Edg-5	T47888	SEA
O95977	S1PR4	Sphingosine 1-phosphate receptor Edg-6	T17523	SEA
Q9UBY5	LPAR3	Lysophosphatidic acid receptor Edg-7	T95923	SEA
Q9NQS5	GPR84	G-protein coupled receptor 84	T98091	SEA
Q9UJM8	HAO1	Hydroxyacid oxidase 1	T63170	SEA
Q4U2R8	SLC22A6	Solute carrier family 22 member 6 (by homology)	T70680	SEA
O60603	TLR2	Toll-like receptor 2	T82078	SEA
O95749	GGPS1	Geranyltranstransferase	T86528	SEA
Q96HK3	CALM	Calmodulin	T39610	SEA
Q9H6Q9	KIF20B	Kinesin-like protein KIF20B	T92865	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T76685	DI0031	Anorexia nervosa	[ICD-11: 6B80]	P21554	CNR1
T76685	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P21554	CNR1
T76685	DI0308	Obesity	[ICD-11: 5B80-5B81]	P21554	CNR1
T00140	DI0037	Asthma	[ICD-11: CA23]	P09917	ALOX5
T00140	DI0147	Filariasis	[ICD-11: 1F66]	P09917	ALOX5
T00140	DI0403	Thrombocytopenia	[ICD-11: 3B64]	P09917	ALOX5
T79591	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	P10827	THRA
T79591	DI0197	Hypo-thyroidism	[ICD-11: 5A00]	P10827	THRA
T98933	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	P10828	THRB
T37693	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	P34972	CNR2
T37693	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P34972	CNR2
T14834	DI0039	Atopic eczema	[ICD-11: EA80]	P47712	PLA2G4A
T50089	DI0275	Multiple sclerosis	[ICD-11: 8A40]	Q9H228	S1PR5
T13852	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P21453	S1PR1
T13852	DI0419	Ulcerative colitis	[ICD-11: DD71]	P21453	S1PR1
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T48703	DI0133	Epidermal dysplasias	[ICD-11: EK90]	Q9NR97	TLR8
T48703	DI0179	Hepatitis virus infection	[ICD-11: 1E50-1E51]	Q9NR97	TLR8
T48703	DI0180	Herpes simplex infection	[ICD-11: 1F00]	Q9NR97	TLR8
T48703	DI0239	Lupus erythematosus	[ICD-11: 4A40]	Q9NR97	TLR8
T48703	DI0252	Melanoma	[ICD-11: 2C30]	Q9NR97	TLR8
T48703	DI0283	Mycosis fungoides	[ICD-11: 2B01]	Q9NR97	TLR8
T48703	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q9NR97	TLR8
T48703	DI0393	Squamous cell carcinoma	[ICD-11: 2B60-2D01]	Q9NR97	TLR8
T48703	DI0432	Vasomotor/allergic rhinitis	[ICD-11: CA08]	Q9NR97	TLR8
T31989	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q9NRA0	SPHK2
T11241	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q99500	S1PR3
T61657	DI0225	Kaposi sarcoma	[ICD-11: 2B57]	P10826	RARB
T47888	DI0419	Ulcerative colitis	[ICD-11: DD71]	O95136	S1PR2
T95923	DI0146	Fibrosis	[ICD-11: GA14-GC01]	Q9UBY5	LPAR3
T95923	DI0399	Systemic sclerosis	[ICD-11: 4A42]	Q9UBY5	LPAR3
T98091	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	Q9NQS5	GPR84
T98091	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	Q9NQS5	GPR84
T63170	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	Q9UJM8	HAO1
T70680	DI0167	Gout	[ICD-11: FA25]	Q4U2R8	SLC22A6
T70680	DI0206	Inborn purine/pyrimidine/nucleotide metabolism error	[ICD-11: 5C55]	Q4U2R8	SLC22A6
T70680	DI0310	Ocular disease	[ICD-11: N.A.]	Q4U2R8	SLC22A6
T82078	DI0346	Prostate cancer	[ICD-11: 2C82]	O60603	TLR2
T86528	DI0057	Bone paget disease	[ICD-11: FB85]	O95749	GGPS1
T86528	DI0237	Low bone mass disorder	[ICD-11: FB83]	O95749	GGPS1
T86528	DI0267	Mineral excesses	[ICD-11: 5B91]	O95749	GGPS1
T86528	DI0281	Musculoskeletal disorder	[ICD-11: FA00-FC0Z]	O95749	GGPS1
T39610	DI0068	Cardiac arrhythmia	[ICD-11: BC9Z]	Q96HK3	CALM
T39610	DI0243	Malaria	[ICD-11: 1F40-1F45]	Q96HK3	CALM
T39610	DI0370	Schizophrenia	[ICD-11: 6A20]	Q96HK3	CALM