Compound ID	CDAMM02981
Common name	daturametelin A
IUPAC name	2-[1-(10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4-methyl-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
Molecular formula	C₃₄H₄₈O₉

Experimental data

Retention time	18.18
Adduct	[M+H]+
Actual mz	601.34
Theoretical mz	601.337
Error	5.03
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.0266

Identifiers and class information

Inchi key	BUUVUQOPURMCQD-CHTFRFAHSA-N
Smiles	O=C1OC(CC(=C1COC2OC(CO)C(O)C(O)C2O)C)C(C)C3CCC4C5CC=C6CC=CC(=O)C6(C)C5CCC34C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Clitoria ternatea L.

External sources

HMDB ID
KNApSAcK ID
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	74029676
PlantCyc ID
UNPD ID	UNPD94273
Coconut ID	CNP0329984
LipidMAPS ID
NANPDB ID	NANPDB_3798

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	10
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	600.748
Computed dipole moment(dipole)	6.025
Total solvent accessible surface area (SASA)	939.121
Hydrophobic component of SASA (FOSA)	587.47
Hydrophilic component of SASA (FISA)	241.014
Pie component of the SASA (PISA)	110.636
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1813.22
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	15.2
Free energy of solvation of dipole (dip^2/V)	0.0200194
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0323707
Globularity descriptor (glob)	0.765732
Predicted polarizability in cubic angstroms (QPpolrz)	61.046
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.604
Predicted octanol/gas partition coefficient (QPlogPoct)	34.948
Predicted water/gas partition coefficient (QPlogPw)	22.996
Predicted octanol/water partition coefficient (QPlogPo/w)	2.42
Predicted aqueous solubility (QPlogS)	-6.056
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.705
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.85
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	51.329
Predicted brain/blood partition coefficient (QPlogBB)	-2.78
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	19.971
Predicted skin permeability, log Kp (QPlogKp)	-4.612
PM3 calculated ionization potential (IP(ev))	9.627
PM3 calculated electron affinity (EA(eV))	0.173
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	0.056
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	58.769
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)	162.114
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’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
Q9UHC9	NPC1L1	Niemann-Pick C1-like protein 1	T33901	SEA
Q13133	NR1H3	LXR-alpha	T52297	SEA
P11413	G6PD	Glucose-6-phosphate 1-dehydrogenase	T63484	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P08151	GLI1	Zinc finger protein GLI1	T40890	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T33901	DI0188	Hyper-lipoproteinaemia	[ICD-11: 5C80]	Q9UHC9	NPC1L1
T52297	DI0117	Depression	[ICD-11: 6A70-6A7Z]	Q13133	NR1H3
T63484	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P11413	G6PD
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2