Compound ID	CDAMM00286
Common name	Capuvosine
IUPAC name	methyl (1S,12R,14R,15Z,18S)-12-[(15R,16S,17S)-17-ethyl-16-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-8-yl]-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
Molecular formula	C₄₀H₅₀N₄O₃

Experimental data

Retention time	38.861
Adduct	[M+NH4]+
Actual mz	652.414
Theoretical mz	652.422
Error	11.67
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1

Identifiers and class information

Inchi key	GUSVHVVOABZHAH-UHFFFAOYSA-N
Smiles	CCC1CN2CCC3=C(CCC(C2)C1O)NC4=C3C=CC(=C4)C5CC6C(C(CC7=C5NC8=CC=CC=C78)N(CC6=CC)C)C(=O)OC
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Tribulus terrestris L.

Phyllanthus urinaria L.

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

External sources

HMDB ID
KNApSAcK ID	C00025780
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	101277359
PlantCyc ID
UNPD ID
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
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)	3
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	634.86
Computed dipole moment(dipole)	1.341
Total solvent accessible surface area (SASA)	969.856
Hydrophobic component of SASA (FOSA)	613.43
Hydrophilic component of SASA (FISA)	113.879
Pie component of the SASA (PISA)	242.547
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1912.6
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	7.7
Free energy of solvation of dipole (dip^2/V)	0.0009397
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0137513
Globularity descriptor (glob)	0.768316
Predicted polarizability in cubic angstroms (QPpolrz)	70.778
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.243
Predicted octanol/gas partition coefficient (QPlogPoct)	32.47
Predicted water/gas partition coefficient (QPlogPw)	15.794
Predicted octanol/water partition coefficient (QPlogPo/w)	6.175
Predicted aqueous solubility (QPlogS)	-7.807
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.546
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.89
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	51.261
Predicted brain/blood partition coefficient (QPlogBB)	-0.106
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	24.408
Predicted skin permeability, log Kp (QPlogKp)	-6.601
PM3 calculated ionization potential (IP(ev))	8.091
PM3 calculated electron affinity (EA(eV))	0.154
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	2.025
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	67.787
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)	84.544
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™s rule of three (RuleOfThree)	2

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
Q01959	SLC6A3	Dopamine transporter	T55959	SEA
P18825	ADRA2C	Adrenergic receptor alpha-2	T01777	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T55959	DI0040	Attention deficit hyperactivity disorder	[ICD-11: 6A05]	Q01959	SLC6A3
T55959	DI0051	Bipolar disorder	[ICD-11: 6A60]	Q01959	SLC6A3
T55959	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	Q01959	SLC6A3
T55959	DI0290	Narcolepsy	[ICD-11: 7A20]	Q01959	SLC6A3
T55959	DI0308	Obesity	[ICD-11: 5B80-5B81]	Q01959	SLC6A3
T55959	DI0331	Parkinsonism	[ICD-11: 8A00]	Q01959	SLC6A3
T01777	DI0166	Glaucoma	[ICD-11: 9C61]	P18825	ADRA2C
T01777	DI0190	Hypertension	[ICD-11: BA00-BA04]	P18825	ADRA2C
T01777	DI0196	Hypotension	[ICD-11: BA20-BA21]	P18825	ADRA2C
T01777	DI0308	Obesity	[ICD-11: 5B80-5B81]	P18825	ADRA2C
T01777	DI0310	Ocular disease	[ICD-11: N.A.]	P18825	ADRA2C
T01777	DI0396	Substance abuse	[ICD-11: 6C40]	P18825	ADRA2C