Compound ID	CDAMM02581
Common name	Bipindogulomethyloside
IUPAC name	3-[5,11,14-trihydroxy-10,13-dimethyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Molecular formula	C₂₉H₄₄O₁₀

Experimental data

Retention time	3.73
Adduct	[M+H]+
Actual mz	553.299
Theoretical mz	553.3
Error	2.13
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.3307

Identifiers and class information

Inchi key	WRORFDCUNLGVJF-UHFFFAOYNA-N
Smiles	O=C1OCC(=C1)C2CCC3(O)C4CCC5(O)CC(OC6OC(C)C(O)C(O)C6O)CCC5(C)C4C(O)CC23C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0030623
KNApSAcK ID	C00003605
FooDB ID	FDB002521
DrugBank ID
ChEBI ID	CHEBI:27799
Pubchem Compound ID	3735942
PlantCyc ID
UNPD ID	UNPD121811
Coconut ID	CNP0209107
LipidMAPS ID	LMST01120014
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)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	552.661
Computed dipole moment(dipole)	7.648
Total solvent accessible surface area (SASA)	803.608
Hydrophobic component of SASA (FOSA)	553.297
Hydrophilic component of SASA (FISA)	221.265
Pie component of the SASA (PISA)	29.046
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1582.86
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	14.7
Free energy of solvation of dipole (dip^2/V)	0.0369541
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0448073
Globularity descriptor (glob)	0.817366
Predicted polarizability in cubic angstroms (QPpolrz)	52.333
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.938
Predicted octanol/gas partition coefficient (QPlogPoct)	34.78
Predicted water/gas partition coefficient (QPlogPw)	24.858
Predicted octanol/water partition coefficient (QPlogPo/w)	1.154
Predicted aqueous solubility (QPlogS)	-4.516
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.542
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.626
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	79.003
Predicted brain/blood partition coefficient (QPlogBB)	-2.127
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	31.83
Predicted skin permeability, log Kp (QPlogKp)	-4.727
PM3 calculated ionization potential (IP(ev))	10.336
PM3 calculated electron affinity (EA(eV))	0.545
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	-0.224
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	41.748
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)	165.128
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’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
P51449	RORC	Nuclear receptor ROR-gamma	T25307	SwissTargetPrediction
P40763	STAT3	Signal transducer and activator of transcription 3	T29130	SwissTargetPrediction
P05023	ATP1A1	Sodium/potassium-transporting ATPase alpha-1 chain	T40800	SwissTargetPrediction and SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T25307	DI0042	Autoimmune disease	[ICD-11: 4A40-4A45]	P51449	RORC
T25307	DI0107	Crohn disease	[ICD-11: DD70]	P51449	RORC
T25307	DI0238	Lung cancer	[ICD-11: 2C25]	P51449	RORC
T25307	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P51449	RORC
T25307	DI0351	Psoriasis	[ICD-11: EA90]	P51449	RORC
T25307	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P51449	RORC
T29130	DI0351	Psoriasis	[ICD-11: EA90]	P40763	STAT3
T40800	DI0068	Cardiac arrhythmia	[ICD-11: BC9Z]	P05023	ATP1A1
T40800	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P05023	ATP1A1
T40800	DI0101	Corneal disease	[ICD-11: 9A76-9A78]	P05023	ATP1A1
T40800	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P05023	ATP1A1
T40800	DI0186	Hyperhidrosis	[ICD-11: EE00]	P05023	ATP1A1
T40800	DI0243	Malaria	[ICD-11: 1F40-1F45]	P05023	ATP1A1
T40800	DI0397	Supraventricular tachyarrhythmia	[ICD-11: BC81]	P05023	ATP1A1