Compound ID	CDAMM00204
Common name	3-methyl-4-({3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-2-yl}oxy)octanoic acid
IUPAC name	3-methyl-4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxyoctanoic acid
Molecular formula	C₂₂H₃₂O₁₂

Experimental data

Retention time	47.23
Adduct	[M+NH4]+
Actual mz	506.224
Theoretical mz	506.223
Error	1.2
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0823

Identifiers and class information

Inchi key	PCVSDYZWDASYAF-WOBSCQHONA-N
Smiles	CCCCC(C(C)CC(=O)O)OC1C(C(C(C(O1)COC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

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
Pubchem Compound ID	85191833
PlantCyc ID
UNPD ID	UNPD24564
Coconut ID	CNP0115223
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	5
Number of non-conjugated amine groups (#amine)	0
Number of amidine and guanidine groups (#amidine)	0
Number of carboxylic acid groups (#acid)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	17
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	488.488
Computed dipole moment(dipole)	5.27
Total solvent accessible surface area (SASA)	794.758
Hydrophobic component of SASA (FOSA)	339.608
Hydrophilic component of SASA (FISA)	377.099
Pie component of the SASA (PISA)	78.051
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1465.51
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	14.75
Free energy of solvation of dipole (dip^2/V)	0.0189501
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0491028
Globularity descriptor (glob)	0.785096
Predicted polarizability in cubic angstroms (QPpolrz)	42.325
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.737
Predicted octanol/gas partition coefficient (QPlogPoct)	32.853
Predicted water/gas partition coefficient (QPlogPw)	25.758
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.251
Predicted aqueous solubility (QPlogS)	-2.884
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.518
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.574
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.666
Predicted brain/blood partition coefficient (QPlogBB)	-4.54
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.232
Predicted skin permeability, log Kp (QPlogKp)	-6.562
PM3 calculated ionization potential (IP(ev))	9.258
PM3 calculated electron affinity (EA(eV))	0.492
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-1.12
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	224.339
Number of nitrogen and oxygen atoms (#NandO)	12
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
P05121	SERPINE1	Plasminogen activator inhibitor-1	T15556	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P16109	SELP	P-selectin	T10965	SEA
P14151	SELL	Leukocyte adhesion molecule-1	T60526	SEA
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P20916	MAG	Myelin-associated glycoprotein (by homology)	T95286	SEA
P04637	TP53	Tumour suppressor p53/oncoprotein Mdm2	T15739	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T15556	DI0037	Asthma	[ICD-11: CA23]	P05121	SERPINE1
T15556	DI0405	Thrombosis	[ICD-11: DB61-GB90]	P05121	SERPINE1
T20761	DI0095	Colorectal cancer	[ICD-11: 2B91]	P15692	VEGFA
T20761	DI0365	Retinopathy	[ICD-11: 9B71]	P15692	VEGFA
T20761	DI0430	Vascular system developmental anomaly	[ICD-11: LA90]	P15692	VEGFA
T10965	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P16109	SELP
T10965	DI0381	Sickle-cell disorder	[ICD-11: 3A51]	P16109	SELP
T60526	DI0037	Asthma	[ICD-11: CA23]	P14151	SELL
T60526	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P14151	SELL
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T95286	DI0219	Ischaemic/haemorrhagic stroke	[ICD-11: 8B20]	P20916	MAG
T15739	DI0233	Lip/oral cavity/pharynx neoplasm	[ICD-11: 2B6E]	P04637	TP53
T15739	DI0323	Ovarian dysfunction	[ICD-11: 5A80]	P04637	TP53
T15739	DI0413	Transplant rejection	[ICD-11: NE84]	P04637	TP53
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP