Compound ID	CDAMM00409
Common name	Vellosimine
IUPAC name	(1S,12S,13R,14R,15E)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carbaldehyde
Molecular formula	C₁₉H₂₀N₂O

Experimental data

Retention time	44.817
Adduct	[M+H]+
Actual mz	293.168
Theoretical mz	293.165
Error	9.41
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.26

Identifiers and class information

Inchi key	MHASSCPGKAMILD-YALZJJMTNA-N
Smiles	C/C=C\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3NC5=CC=CC=C45)C=O
Superclass	Alkaloids and derivatives
Class	Macroline alkaloids

Plant source

Baliospermum solanifolium (Burm.) Suresh

External sources

HMDB ID
KNApSAcK ID	C00045433
FooDB ID	FDB030270
DrugBank ID
ChEBI ID	CHEBI:16425
Pubchem Compound ID	11266327
PlantCyc ID	16-EPIVELLOSIMINE
UNPD ID	UNPD38024
Coconut ID
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
Number of non-conjugated amine groups (#amine)	1
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)	1
Molecular weight (mol_MW)	292.38
Computed dipole moment(dipole)	5.293
Total solvent accessible surface area (SASA)	544.559
Hydrophobic component of SASA (FOSA)	270.775
Hydrophilic component of SASA (FISA)	86.829
Pie component of the SASA (PISA)	186.955
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	960.654
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	4
Free energy of solvation of dipole (dip^2/V)	0.0291643
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0073454
Globularity descriptor (glob)	0.864632
Predicted polarizability in cubic angstroms (QPpolrz)	33.435
Predicted hexadecane/gas partition coefficient (QPlogPC16)	9.336
Predicted octanol/gas partition coefficient (QPlogPoct)	14.777
Predicted water/gas partition coefficient (QPlogPw)	8.076
Predicted octanol/water partition coefficient (QPlogPo/w)	2.528
Predicted aqueous solubility (QPlogS)	-3.393
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.134
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.34
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	371.022
Predicted brain/blood partition coefficient (QPlogBB)	0.127
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	187.414
Predicted skin permeability, log Kp (QPlogKp)	-4.428
PM3 calculated ionization potential (IP(ev))	8.144
PM3 calculated electron affinity (EA(eV))	-0.066
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.428
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	87.735
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)	54.458
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinski’s rule of five (RuleOfFive)	0
Number of violations of Jorgensen’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
O76074	PDE5A	Phosphodiesterase 5A	T07663	SEA
Q9HCR9	PDE11A	Phosphodiesterase 11A	T99802	SEA
P49862	KLK7	Kallikrein-7	T79155	SEA
Q9HCN6	GP6	Platelet glycoprotein VI	T60514	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T07663	DI0190	Hypertension	[ICD-11: BA00-BA04]	O76074	PDE5A
T07663	DI0213	Innate/adaptive immunodeficiency	[ICD-11: 4A00]	O76074	PDE5A
T07663	DI0378	Sexual dysfunction	[ICD-11: HA00-HA01]	O76074	PDE5A
T07663	DI0411	Tonus and reflex abnormality	[ICD-11: MB47]	O76074	PDE5A
T60514	DI0035	Arterial occlusive disease	[ICD-11: BD40]	Q9HCN6	GP6
T60514	DI0074	Cerebral ischaemic stroke	[ICD-11: 8B11]	Q9HCN6	GP6