Compound ID	CDAMM00188
Common name	1-[2-[1,5-dihydroxy-8-[3-(1H-indol-2-yl)prop-1-en-2-yl]-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine
IUPAC name	1-[2-[1,5-dihydroxy-8-[3-(1H-indol-2-yl)prop-1-en-2-yl]-5-tricyclo[7.3.1.02,6]tridec-10-enyl]ethyl]-2-methylguanidine
Molecular formula	C₂₈H₃₈N₄O₂

Experimental data

Retention time	37.52
Adduct	[M+H]+
Actual mz	463.307
Theoretical mz	463.307
Error	0.32
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6121

Identifiers and class information

Inchi key	HMJPSFIAIIJVKC-UHFFFAOYSA-N
Smiles	CN=C(N)NCCC1(CCC2C1CC(C3CC2(CC=C3)O)C(=C)CC4=CC5=CC=CC=C5N4)O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Tinospora cordifolia (Willd.) Miers ex Hook.f. & Thomson

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162983247
PlantCyc ID
UNPD ID
Coconut ID	CNP0255622
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	1
Number of carboxylic acid groups (#acid)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	9
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	462.634
Computed dipole moment(dipole)	8.687
Total solvent accessible surface area (SASA)	689.08
Hydrophobic component of SASA (FOSA)	348.94
Hydrophilic component of SASA (FISA)	110.964
Pie component of the SASA (PISA)	229.176
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1396.28
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	3.5
Free energy of solvation of dipole (dip^2/V)	0.0540415
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0124415
Globularity descriptor (glob)	0.876752
Predicted polarizability in cubic angstroms (QPpolrz)	46.135
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.854
Predicted octanol/gas partition coefficient (QPlogPoct)	26.708
Predicted water/gas partition coefficient (QPlogPw)	13.941
Predicted octanol/water partition coefficient (QPlogPo/w)	4.953
Predicted aqueous solubility (QPlogS)	-4.812
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.978
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.619
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	878.263
Predicted brain/blood partition coefficient (QPlogBB)	-0.941
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	429.947
Predicted skin permeability, log Kp (QPlogKp)	-3.956
PM3 calculated ionization potential (IP(ev))	7.859
PM3 calculated electron affinity (EA(eV))	-0.399
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.783
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	95.672
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)	94.657
Number of nitrogen and oxygen atoms (#NandO)	6
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
Number of violations of Jorgensenâ€™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

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names