Compound ID	CDAMM01422
Common name	Cyclovirobuxeine A
IUPAC name	6-(dimethylamino)-15-[1-(dimethylamino)ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-en-14-ol
Molecular formula	C₂₈H₄₈N₂O

Experimental data

Retention time	14.94
Adduct	[M+K]+
Actual mz	467.343
Theoretical mz	467.34
Error	5.23
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1856

Identifiers and class information

Inchi key	UVWOWJBPZRXVCO-XNIUDBTQNA-N
Smiles	OC1CC2(C)C3C=CC4C(C)(C)C(N(C)C)CCC54CC35CCC2(C)C1C(N(C)C)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00036990
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	495961
PlantCyc ID
UNPD ID	UNPD67279
Coconut ID	CNP0309572
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
Number of non-conjugated amine groups (#amine)	2
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)	0
Predicted central nervous system activity (CNS)	2
Molecular weight (mol_MW)	428.7
Computed dipole moment(dipole)	1.409
Total solvent accessible surface area (SASA)	707.024
Hydrophobic component of SASA (FOSA)	644.026
Hydrophilic component of SASA (FISA)	31.923
Pie component of the SASA (PISA)	31.075
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1416.48
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	5.7
Free energy of solvation of dipole (dip^2/V)	0.001401
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.008062
Globularity descriptor (glob)	0.862725
Predicted polarizability in cubic angstroms (QPpolrz)	48.262
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.938
Predicted octanol/gas partition coefficient (QPlogPoct)	20.057
Predicted water/gas partition coefficient (QPlogPw)	8.046
Predicted octanol/water partition coefficient (QPlogPo/w)	4.58
Predicted aqueous solubility (QPlogS)	-3.945
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.42
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.354
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	306.885
Predicted brain/blood partition coefficient (QPlogBB)	0.833
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	168.885
Predicted skin permeability, log Kp (QPlogKp)	-5.74
PM3 calculated ionization potential (IP(ev))	8.795
PM3 calculated electron affinity (EA(eV))	-1.097
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	1.2
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)	27.168
Number of nitrogen and oxygen atoms (#NandO)	3
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
Q99720	SIGMAR1	Sigma opioid receptor	T46360	SwissTargetPrediction
P48449	LSS	Lanosterol synthase	T56175	SwissTargetPrediction
P11511	CYP19A1	Cytochrome P450 19A1	T13260	SwissTargetPrediction
Q15465	SHH	Sonic hedgehog protein (by homology)	T12075	SwissTargetPrediction
P41145	OPRK1	Kappa Opioid receptor	T60693	SwissTargetPrediction
P32245	MC4R	Melanocortin receptor 4	T72458	SwissTargetPrediction
P41968	MC3R	Melanocortin receptor 3	T76846	SwissTargetPrediction
P05093	CYP17A1	Cytochrome P450 17A1	T89041	SwissTargetPrediction
P32246	CCR1	C-C chemokine receptor type 1	T16016	SwissTargetPrediction
P41146	OPRL1	Nociceptin receptor	T52921	SwissTargetPrediction
P24557	TBXAS1	Thromboxane-A synthase	T78356	SwissTargetPrediction
P33032	MC5R	Melanocortin receptor 5	T95302	SwissTargetPrediction

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T46360	DI0105	Cough	[ICD-11: MD12]	Q99720	SIGMAR1
T56175	DI0035	Arterial occlusive disease	[ICD-11: BD40]	P48449	LSS
T13260	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P11511	CYP19A1
T13260	DI0108	Cushing syndrome	[ICD-11: 5A70]	P11511	CYP19A1
T60693	DI0304	Non-specific cutaneous vascular symptom	[ICD-11: ME64]	P41145	OPRK1
T60693	DI0324	Pain	[ICD-11: MG30-MG3Z]	P41145	OPRK1
T60693	DI0349	Pruritus	[ICD-11: EC90]	P41145	OPRK1
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
T76846	DI0308	Obesity	[ICD-11: 5B80-5B81]	P41968	MC3R
T76846	DI0378	Sexual dysfunction	[ICD-11: HA00-HA01]	P41968	MC3R
T76846	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P41968	MC3R
T89041	DI0346	Prostate cancer	[ICD-11: 2C82]	P05093	CYP17A1
T16016	DI0120	Diabetes mellitus	[ICD-11: 5A10]	P32246	CCR1
T16016	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P32246	CCR1
T52921	DI0039	Atopic eczema	[ICD-11: EA80]	P41146	OPRL1
T52921	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P41146	OPRL1
T52921	DI0173	Headache	[ICD-11: 8A80-8A84]	P41146	OPRL1
T52921	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P41146	OPRL1
T78356	DI0030	Angina pectoris	[ICD-11: BA40]	P24557	TBXAS1
T95302	DI0005	Acne vulgaris	[ICD-11: ED80]	P33032	MC5R
T95302	DI0371	Sebaceous gland disorder	[ICD-11: ED91]	P33032	MC5R