Compound ID	CDAMM01675
Common name	Cytochalasin T
IUPAC name	19-benzyl-6-hydroxy-10,16,17-trimethyl-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12,15-triene-3,21-dione
Molecular formula	C₂₉H₃₇NO₄

Experimental data

Retention time	4.61
Adduct	[2M+Na]+
Actual mz	949.534
Theoretical mz	949.533
Error	1.35
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4467

Identifiers and class information

Inchi key	ILLALIWIXIHHKP-LRWVOIBNNA-N
Smiles	O=C1OC23C(=O)NC(CC=4C=CC=CC4)C3C(C(=CC2C=CCC(C)CCCC(O)C=C1)C)C
Superclass	Organoheterocyclic compounds
Class	Isoindoles and derivatives

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00036997
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	75627379
PlantCyc ID
UNPD ID	UNPD14639
Coconut ID	CNP0155412
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	1
Number of rotatable bonds (#rotor)	3
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	0
Molecular weight (mol_MW)	463.616
Computed dipole moment(dipole)	5.04
Total solvent accessible surface area (SASA)	740.123
Hydrophobic component of SASA (FOSA)	432.439
Hydrophilic component of SASA (FISA)	83.386
Pie component of the SASA (PISA)	224.298
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1440.1
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	6.2
Free energy of solvation of dipole (dip^2/V)	0.0176384
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0118468
Globularity descriptor (glob)	0.833277
Predicted polarizability in cubic angstroms (QPpolrz)	51.695
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.14
Predicted octanol/gas partition coefficient (QPlogPoct)	23.694
Predicted water/gas partition coefficient (QPlogPw)	13.958
Predicted octanol/water partition coefficient (QPlogPo/w)	4.657
Predicted aqueous solubility (QPlogS)	-5.999
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.64
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.925
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	979.592
Predicted brain/blood partition coefficient (QPlogBB)	-0.418
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	824.316
Predicted skin permeability, log Kp (QPlogKp)	-1.978
PM3 calculated ionization potential (IP(ev))	9.314
PM3 calculated electron affinity (EA(eV))	0.332
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.835
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)	26.898
Van der Waals surface area (PSA)	74.238
Number of nitrogen and oxygen atoms (#NandO)	5
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
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