Compound ID	CDAMM02355
Common name	Officinalisin II
IUPAC name	2-[4-[6-hydroxy-16-[4-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular formula	C₅₀H₈₄O₂₃

Experimental data

Retention time	4.5
Adduct	[M+Na]+
Actual mz	1075.53
Theoretical mz	1075.53
Error	0.2
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.9907

Identifiers and class information

Inchi key	TUDCHFPLNJLAIG-UHFFFAOYNA-N
Smiles	OCC1OC(OCC(C)CCC2(O)OC3CC4C5CCC6CC(OC7OC(CO)C(OC8OCC(O)C(O)C8O)C(O)C7OC9OC(CO)C(O)C(O)C9O)CCC6(C)C5CCC4(C)C3C2C)C(O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID
KNApSAcK ID
FooDB ID	FDB004182
DrugBank ID
ChEBI ID
Pubchem Compound ID	181164
PlantCyc ID
UNPD ID	UNPD127780
Coconut ID	CNP0169834
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	19
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)	29
Number of reactive functional groups (#rtvFG)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	1053.2
Computed dipole moment(dipole)	5.076
Total solvent accessible surface area (SASA)	1360.14
Hydrophobic component of SASA (FOSA)	863.987
Hydrophilic component of SASA (FISA)	496.155
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2859.75
Number of hydrogen bond donors (donorHB)	14
Number of hydrogen bond acceptors (accptHB)	37.2
Free energy of solvation of dipole (dip^2/V)	0.0090108
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.102335
Globularity descriptor (glob)	0.716362
Predicted polarizability in cubic angstroms (QPpolrz)	89.672
Predicted hexadecane/gas partition coefficient (QPlogPC16)	31.598
Predicted octanol/gas partition coefficient (QPlogPoct)	71.855
Predicted water/gas partition coefficient (QPlogPw)	57.116
Predicted octanol/water partition coefficient (QPlogPo/w)	-3.257
Predicted aqueous solubility (QPlogS)	-2.4
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.653
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.122
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.195
Predicted brain/blood partition coefficient (QPlogBB)	-7.63
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.048
Predicted skin permeability, log Kp (QPlogKp)	-7.879
PM3 calculated ionization potential (IP(ev))	10.327
PM3 calculated electron affinity (EA(eV))	-1.379
Number of likely metabolic reactions (#metab)	13
Prediction of binding to human serum albumin (QPlogKhsa)	-2.411
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	0
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)	361.211
Number of nitrogen and oxygen atoms (#NandO)	23
Number of violations of Lipinski’s rule of five (RuleOfFive)	3
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
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SwissTargetPrediction
P05230	FGF1	Acidic fibroblast growth factor	T18639	SwissTargetPrediction and SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SwissTargetPrediction
Q9Y251	HPSE	Heparanase	T47623	SwissTargetPrediction
P60568	IL2	Interleukin-2	T61698	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P14679	TYR	Tyrosinase	T97035	SEA
O15439	ABCC4	Multidrug resistance protein 4	T39919	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
T47623	DI0020	African trypanosomiasis	[ICD-11: 1F51]	Q9Y251	HPSE
T47623	DI0310	Ocular disease	[ICD-11: N.A.]	Q9Y251	HPSE
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR