Compound ID	CDAMM01097
Common name	Sapinmusaponin O
IUPAC name	2-[4,5-dihydroxy-2-[[7-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular formula	C₄₂H₇₂O₁₂

Experimental data

Retention time	0.35
Adduct	[M+Na]+
Actual mz	791.499
Theoretical mz	791.491
Error	9.58
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4255

Identifiers and class information

Inchi key	WTZRMMRIVFYQRE-UHFFFAOYNA-N
Smiles	OCC1OC(OC2CCC3(C)C4CCC5C(CCC5(C)C4(C)C(O)CC3C2(C)C)C(O)(C)CCC=C(C)C)C(OC6OC(C)C(O)C(O)C6O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00034215
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	14286746
PlantCyc ID
UNPD ID	UNPD128390
Coconut ID	CNP0104671
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	11
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)	17
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	769.024
Computed dipole moment(dipole)	7.681
Total solvent accessible surface area (SASA)	1075.26
Hydrophobic component of SASA (FOSA)	828.103
Hydrophilic component of SASA (FISA)	234.501
Pie component of the SASA (PISA)	12.657
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2258.72
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	19.45
Free energy of solvation of dipole (dip^2/V)	0.0261229
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0511624
Globularity descriptor (glob)	0.774272
Predicted polarizability in cubic angstroms (QPpolrz)	73.445
Predicted hexadecane/gas partition coefficient (QPlogPC16)	22.406
Predicted octanol/gas partition coefficient (QPlogPoct)	47.343
Predicted water/gas partition coefficient (QPlogPw)	31.113
Predicted octanol/water partition coefficient (QPlogPo/w)	2.821
Predicted aqueous solubility (QPlogS)	-5.543
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.479
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.245
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	59.174
Predicted brain/blood partition coefficient (QPlogBB)	-3.069
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	23.29
Predicted skin permeability, log Kp (QPlogKp)	-4.165
PM3 calculated ionization potential (IP(ev))	9.694
PM3 calculated electron affinity (EA(eV))	-0.84
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	-0.009
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	36.306
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)	183.504
Number of nitrogen and oxygen atoms (#NandO)	12
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
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T31621	DI0005	Acne vulgaris	[ICD-11: ED80]	P09038	FGF2
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A