Compound ID	CDAMM01718
Common name	1-O-(3-Hydroxybutyryl)pancratistatin
IUPAC name	(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl) 3-hydroxybutanoate
Molecular formula	C₁₈H₂₁NO₁₀

Experimental data

Retention time	5.22
Adduct	[M+H]+
Actual mz	412.129
Theoretical mz	412.124
Error	10.25
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7454

Identifiers and class information

Inchi key	ZHHCZHUMIUUUGR-HVWZOMHENA-N
Smiles	O=C1NC2C(O)C(O)C(O)C(OC(=O)CC(O)C)C2C3=CC=4OCOC4C(O)=C13
Superclass	Organoheterocyclic compounds
Class	Quinolines and derivatives

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00027714
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85141237
PlantCyc ID
UNPD ID	UNPD38046
Coconut ID	CNP0108494
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)	0
Number of rotatable bonds (#rotor)	8
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	411.365
Computed dipole moment(dipole)	5.886
Total solvent accessible surface area (SASA)	583.709
Hydrophobic component of SASA (FOSA)	240.159
Hydrophilic component of SASA (FISA)	300.45
Pie component of the SASA (PISA)	43.1
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1087.09
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	11.55
Free energy of solvation of dipole (dip^2/V)	0.0318649
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0395745
Globularity descriptor (glob)	0.875951
Predicted polarizability in cubic angstroms (QPpolrz)	32.626
Predicted hexadecane/gas partition coefficient (QPlogPC16)	11.731
Predicted octanol/gas partition coefficient (QPlogPoct)	23.64
Predicted water/gas partition coefficient (QPlogPw)	18.931
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.711
Predicted aqueous solubility (QPlogS)	-2.278
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.571
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.745
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	14.019
Predicted brain/blood partition coefficient (QPlogBB)	-2.529
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	4.911
Predicted skin permeability, log Kp (QPlogKp)	-6.137
PM3 calculated ionization potential (IP(ev))	9.231
PM3 calculated electron affinity (EA(eV))	0.424
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-0.678
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	17.392
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)	194.527
Number of nitrogen and oxygen atoms (#NandO)	11
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
P51843	NR0B1	Orphan nuclear receptor DAX-1	T23191	SEA
Q02880	TOP2B	DNA topoisomerase II beta	T85733	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T85733	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q02880	TOP2B
T85733	DI0076	Chemoprotection	[ICD-11: N.A.]	Q02880	TOP2B