Compound ID	CDAMM00737
Common name	Uvarisesquiterpene B
IUPAC name	4a,12a-dimethyl-2-propan-2-yl-4,5,6,6a,7,12b-hexahydro-1H-benzo[c]xanthene
Molecular formula	C₂₂H₃₀O

Experimental data

Retention time	14.93
Adduct	[M+H]+
Actual mz	311.237
Theoretical mz	311.237
Error	1.85
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9809

Identifiers and class information

Inchi key	WKMGWRYKSQSUKY-AQZUJCOXNA-N
Smiles	O1C=2C=CC=CC2CC3CCC4(C)CC=C(CC4C13C)C(C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Piper retrofractum Vahl

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00012862
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	14138737
PlantCyc ID
UNPD ID	UNPD119335
Coconut ID	CNP0220778
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)	1
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	310.478
Computed dipole moment(dipole)	1.742
Total solvent accessible surface area (SASA)	590.466
Hydrophobic component of SASA (FOSA)	404.996
Hydrophilic component of SASA (FISA)	0
Pie component of the SASA (PISA)	185.471
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1081.69
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	0.75
Free energy of solvation of dipole (dip^2/V)	0.0028046
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.863053
Predicted polarizability in cubic angstroms (QPpolrz)	38.264
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.62
Predicted octanol/gas partition coefficient (QPlogPoct)	12.498
Predicted water/gas partition coefficient (QPlogPw)	2.92
Predicted octanol/water partition coefficient (QPlogPo/w)	5.357
Predicted aqueous solubility (QPlogS)	-8.431
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.431
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.632
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	9906.04
Predicted brain/blood partition coefficient (QPlogBB)	0.66
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	5899.29
Predicted skin permeability, log Kp (QPlogKp)	-0.77
PM3 calculated ionization potential (IP(ev))	9.007
PM3 calculated electron affinity (EA(eV))	-0.328
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	1.515
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)	6.495
Number of nitrogen and oxygen atoms (#NandO)	1
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
P54289	CACNA2D1	Voltage-gated calcium channel alpha2/delta subunit 1 (by homology)	T84316	SwissTargetPrediction
P41594	GRM5	Metabotropic glutamate receptor 5	T99347	SwissTargetPrediction
P21554	CNR1	Cannabinoid receptor 1 (by homology)	T76685	SwissTargetPrediction
P35968	KDR	Vascular endothelial growth factor receptor 2	T80975	SwissTargetPrediction
P51681	CCR5	C-C chemokine receptor type 5	T09960	SwissTargetPrediction
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SwissTargetPrediction
P03372	ESR1	Estrogen receptor alpha	T02506	SwissTargetPrediction
P25105	PTAFR	Platelet activating factor receptor	T87023	SwissTargetPrediction
P32245	MC4R	Melanocortin receptor 4	T72458	SwissTargetPrediction
Q13418	ILK	Serine/threonine-protein kinase ILK-1	T13616	SwissTargetPrediction
P31749	AKT1	Serine/threonine-protein kinase AKT	T67619	SwissTargetPrediction
P34972	CNR2	Cannabinoid receptor 2	T37693	SwissTargetPrediction
P23415	GLRA1	Glycine receptor subunit alpha-1	T50269	SwissTargetPrediction
P34998	CRHR1	Corticotropin releasing factor receptor 1 (by homology)	T45262	SwissTargetPrediction
P28074	PSMB5	Proteasome Macropain subunit MB1	T49031	SwissTargetPrediction
Q14330	GPR18	N-arachidonyl glycine receptor	T72267	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T84316	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P54289	CACNA2D1
T84316	DI0190	Hypertension	[ICD-11: BA00-BA04]	P54289	CACNA2D1
T99347	DI0152	Fragile X chromosome	[ICD-11: LD55]	P41594	GRM5
T99347	DI0331	Parkinsonism	[ICD-11: 8A00]	P41594	GRM5
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
T80975	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P35968	KDR
T80975	DI0095	Colorectal cancer	[ICD-11: 2B91]	P35968	KDR
T80975	DI0160	Gastrointestinal stromal tumour	[ICD-11: 2B5B]	P35968	KDR
T80975	DI0244	Malignant digestive organ neoplasm	[ICD-11: 2C11]	P35968	KDR
T80975	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P35968	KDR
T80975	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P35968	KDR
T80975	DI0395	Stomach cancer	[ICD-11: 2B72]	P35968	KDR
T80975	DI0403	Thrombocytopenia	[ICD-11: 3B64]	P35968	KDR
T80975	DI0407	Thyroid cancer	[ICD-11: 2D10]	P35968	KDR
T09960	DI0184	Human immunodeficiency virus disease	[ICD-11: 1C60-1C62]	P51681	CCR5
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
T02506	DI0106	COVID-19	[ICD-11: 1D6Y]	P03372	ESR1
T87023	DI0219	Ischaemic/haemorrhagic stroke	[ICD-11: 8B20]	P25105	PTAFR
T72458	DI0192	Hypoactive sexual desire dysfunction	[ICD-11: HA00]	P32245	MC4R
T72458	DI0228	Large intestine motility disorder	[ICD-11: DB32]	P32245	MC4R
T72458	DI0308	Obesity	[ICD-11: 5B80-5B81]	P32245	MC4R
T13616	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q13418	ILK
T67619	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P31749	AKT1
T37693	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	P34972	CNR2
T37693	DI0214	Insomnia	[ICD-11: 7A00-7A0Z]	P34972	CNR2
T50269	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	P23415	GLRA1
T45262	DI0394	Staphylococcal/streptococcal disease	[ICD-11: 1B5Y]	P34998	CRHR1