Compound ID	CDAMM02967
Common name	Marsdenoside F
IUPAC name	[6-acetyl-8-acetyloxy-14-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] acetate
Molecular formula	C₃₉H₆₀O₁₄

Experimental data

Retention time	21.83
Adduct	[M+H]+
Actual mz	753.412
Theoretical mz	753.405
Error	8.39
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1062

Identifiers and class information

Inchi key	BLRABBHSPXPECV-DDWBDIJGNA-N
Smiles	O=C(OC1C(OC(=O)C)C2(C)C(C(=O)C)CCC32OC43CCC5CC(OC6OC(C)C(OC7OC(C)C(O)C(OC)C7O)C(OC)C6)CCC5(C)C14)C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Clitoria ternatea L.

External sources

HMDB ID
KNApSAcK ID	C00035683
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	72809391
PlantCyc ID
UNPD ID	UNPD117701
Coconut ID	CNP0415028
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	8
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)	11
Number of reactive functional groups (#rtvFG)	6
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	752.895
Computed dipole moment(dipole)	11.647
Total solvent accessible surface area (SASA)	1045.73
Hydrophobic component of SASA (FOSA)	890.196
Hydrophilic component of SASA (FISA)	155.535
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2130.36
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	21.6
Free energy of solvation of dipole (dip^2/V)	0.0636805
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0292111
Globularity descriptor (glob)	0.76568
Predicted polarizability in cubic angstroms (QPpolrz)	72.04
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.474
Predicted octanol/gas partition coefficient (QPlogPoct)	39.461
Predicted water/gas partition coefficient (QPlogPw)	25.072
Predicted octanol/water partition coefficient (QPlogPo/w)	2.294
Predicted aqueous solubility (QPlogS)	-5.05
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.496
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.324
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	331.864
Predicted brain/blood partition coefficient (QPlogBB)	-1.868
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	150.163
Predicted skin permeability, log Kp (QPlogKp)	-3.33
PM3 calculated ionization potential (IP(ev))	10.349
PM3 calculated electron affinity (EA(eV))	-0.722
Number of likely metabolic reactions (#metab)	3
Prediction of binding to human serum albumin (QPlogKhsa)	-0.545
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	59.581
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)	177.549
Number of nitrogen and oxygen atoms (#NandO)	14
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
Number of violations of Jorgensen’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
P05023	ATP1A1	Sodium/potassium-transporting ATPase alpha-1 chain	T40800	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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