Compound ID	CDAMM00029
Common name	phthalic anhydride
IUPAC name	2-benzofuran-1,3-dione
Molecular formula	C₈H₄O₃

Experimental data

Retention time	61.34
Adduct	[M+H]+
Actual mz	149.024
Theoretical mz	149.023
Error	5.97
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6241

Identifiers and class information

Inchi key	LGRFSURHDFAFJT-UHFFFAOYSA-N
Smiles	C1=CC=C2C(=C1)C(=O)OC2=O
Superclass	Organoheterocyclic compounds
Class	Benzofurans

Plant source

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

Tinospora sinensis (Lour.) Merr.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:36605
Pubchem Compound ID	6811
PlantCyc ID
UNPD ID	UNPD97762
Coconut ID	CNP0332462
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	0
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	148.118
Computed dipole moment(dipole)	7.102
Total solvent accessible surface area (SASA)	313.299
Hydrophobic component of SASA (FOSA)	0
Hydrophilic component of SASA (FISA)	140.136
Pie component of the SASA (PISA)	173.163
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	484.363
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	4.5
Free energy of solvation of dipole (dip^2/V)	0.104134
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.952035
Predicted polarizability in cubic angstroms (QPpolrz)	14.884
Predicted hexadecane/gas partition coefficient (QPlogPC16)	5.267
Predicted octanol/gas partition coefficient (QPlogPoct)	8.522
Predicted water/gas partition coefficient (QPlogPw)	7.037
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.507
Predicted aqueous solubility (QPlogS)	-0.033
Conformation-independent predicted aqueous solubility (CIQPlogS)	-0.671
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.134
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	464.505
Predicted brain/blood partition coefficient (QPlogBB)	-0.467
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	215.976
Predicted skin permeability, log Kp (QPlogKp)	-3.492
PM3 calculated ionization potential (IP(ev))	10.698
PM3 calculated electron affinity (EA(eV))	1.556
Number of likely metabolic reactions (#metab)	0
Prediction of binding to human serum albumin (QPlogKhsa)	-1.18
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	71.711
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)	74.978
Number of nitrogen and oxygen atoms (#NandO)	3
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	0
Number of violations of Jorgensenâ€™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
P04818	TYMS	Thymidylate synthase (by homology)	T98397	SEA
P23141	CES1	Acyl coenzyme A:cholesterol acyltransferase	T76369	SEA
P14902	IDO1	Indoleamine 2,3-dioxygenase	T89697	SEA
P08575	PTPRC	Leukocyte common antigen	T43115	SEA
P30307	CDC25C	Dual specificity phosphatase Cdc25C	T40569	SEA
P16885	PLCG2	Phospholipase C-gamma-2	T93922	SEA
Q9Y6K1	DNMT3A	DNA (cytosine-5)-methyltransferase 3A	T29355	SEA
O95551	TDP2	Tyrosyl-DNA phosphodiesterase 2	T04696	SEA
P09172	DBH	Dopamine beta hydroxylase	T74937	SEA
Q9UJW3	DNMT3L	DNA [cytosine-5]-methyltransferase 3-like	T80487	SEA
O35273	SMAD3	Mothers against decapentaplegic homolog 3	T35445	SEA
Q9UJ67	APAF1	Caterpiller protein 1.1	T08499	SEA
Q9NYN9	PTPN13	FAP-1 messenger RNA	T09672	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T98397	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P04818	TYMS
T98397	DI0395	Stomach cancer	[ICD-11: 2B72]	P04818	TYMS
T76369	DI0335	Peroxisomal disease	[ICD-11: 5C57]	P23141	CES1
T76369	DI0398	Synthesis disorder	[ICD-11: 5C52-5C59]	P23141	CES1
T89697	DI0117	Depression	[ICD-11: 6A70-6A7Z]	P14902	IDO1
T43115	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P08575	PTPRC
T43115	DI0414	Transplanted organ/tissue	[ICD-11: QB63]	P08575	PTPRC
T74937	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P09172	DBH
T74937	DI0341	Post-traumatic stress disorder	[ICD-11: 6B40]	P09172	DBH
T35445	DI0226	Kidney fibrosis	[ICD-11: GC01]	O35273	SMAD3
T08499	DI0087	Chronic pain	[ICD-11: MG30]	Q9UJ67	APAF1
T08499	DI0167	Gout	[ICD-11: FA25]	Q9UJ67	APAF1
T08499	DI0339	Postoperative inflammation	[ICD-11: 1A00-CA43]	Q9UJ67	APAF1
T08499	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q9UJ67	APAF1