Compound ID	CDAMM02820
Common name	Cilistol j
IUPAC name	2-[6-[1-(1,3-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-3,4-dihydroxy-3,4-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular formula	C₃₄H₅₆O₁₁

Experimental data

Retention time	4.33
Adduct	[M+H]+
Actual mz	641.393
Theoretical mz	641.389
Error	6.43
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.365

Identifiers and class information

Inchi key	RLRLTAGUIXFIHJ-HCGFYJIKNA-N
Smiles	OCC1OC(OC2OC(CC(O)(C)C2(O)C)C(C)C3CCC4C5CC=C6CC(O)CC(O)C6(C)C5CCC34C)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00032819
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85245746
PlantCyc ID
UNPD ID	UNPD130408
Coconut ID	CNP0105958
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)	0
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	13
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	640.81
Computed dipole moment(dipole)	10.006
Total solvent accessible surface area (SASA)	892.138
Hydrophobic component of SASA (FOSA)	590.828
Hydrophilic component of SASA (FISA)	273.717
Pie component of the SASA (PISA)	27.592
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1846.52
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	16.8
Free energy of solvation of dipole (dip^2/V)	0.0542171
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0532626
Globularity descriptor (glob)	0.815897
Predicted polarizability in cubic angstroms (QPpolrz)	59.66
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.971
Predicted octanol/gas partition coefficient (QPlogPoct)	41.844
Predicted water/gas partition coefficient (QPlogPw)	29.313
Predicted octanol/water partition coefficient (QPlogPo/w)	1.262
Predicted aqueous solubility (QPlogS)	-4.322
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.179
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.643
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	25.133
Predicted brain/blood partition coefficient (QPlogBB)	-2.961
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	9.23
Predicted skin permeability, log Kp (QPlogKp)	-5.219
PM3 calculated ionization potential (IP(ev))	9.588
PM3 calculated electron affinity (EA(eV))	-0.912
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	-0.236
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	20.519
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)	182.094
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
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
P10275	AR	Androgen Receptor	T11211	SEA
Q92731	ESR2	Estrogen receptor beta	T80896	SEA
Q9UHC9	NPC1L1	Niemann-Pick C1-like protein 1	T33901	SEA
P03372	ESR1	Estrogen receptor alpha	T02506	SEA
Q13133	NR1H3	LXR-alpha	T52297	SEA
P11413	G6PD	Glucose-6-phosphate 1-dehydrogenase	T63484	SEA
P05093	CYP17A1	Cytochrome P450 17A1	T89041	SEA
P60568	IL2	Interleukin-2	T61698	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T11211	DI0005	Acne vulgaris	[ICD-11: ED80]	P10275	AR
T11211	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P10275	AR
T11211	DI0021	Alcoholic liver disease	[ICD-11: DB94]	P10275	AR
T11211	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P10275	AR
T11211	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P10275	AR
T11211	DI0145	Female pelvic pain	[ICD-11: GA34]	P10275	AR
T11211	DI0194	Hypo-osmolality/hyponatraemia	[ICD-11: 5C72]	P10275	AR
T11211	DI0237	Low bone mass disorder	[ICD-11: FB83]	P10275	AR
T11211	DI0247	Mammary tumour	[ICD-11: 2C60-2C6Z]	P10275	AR
T11211	DI0346	Prostate cancer	[ICD-11: 2C82]	P10275	AR
T11211	DI0401	Testicular dysfunction	[ICD-11: 5A81]	P10275	AR
T80896	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	Q92731	ESR2
T80896	DI0108	Cushing syndrome	[ICD-11: 5A70]	Q92731	ESR2
T80896	DI0254	Menopausal disorder	[ICD-11: GA30]	Q92731	ESR2
T80896	DI0432	Vasomotor/allergic rhinitis	[ICD-11: CA08]	Q92731	ESR2
T33901	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	Q9UHC9	NPC1L1
T02506	DI0106	COVID-19	[ICD-11: 1D6Y]	P03372	ESR1
T52297	DI0117	Depression	[ICD-11: 6A70-6A7Z]	Q13133	NR1H3
T63484	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P11413	G6PD
T89041	DI0346	Prostate cancer	[ICD-11: 2C82]	P05093	CYP17A1
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2