Compound ID	CDAMM02386
Common name	Coroloside
IUPAC name	3-[14-hydroxy-3-[4-hydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Molecular formula	C₃₅H₅₄O₁₂

Experimental data

Retention time	14.64
Adduct	[M+H]+
Actual mz	667.368
Theoretical mz	667.369
Error	1.61
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8702

Identifiers and class information

Inchi key	BKLVUVLBSZAKIF-UHFFFAOYNA-N
Smiles	O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6)CCC5(C)C4CCC23C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Asparagus gonoclados Baker

External sources

HMDB ID	HMDB0033703
KNApSAcK ID
FooDB ID	FDB011818
DrugBank ID
ChEBI ID
Pubchem Compound ID	4873003
PlantCyc ID
UNPD ID	UNPD102591
Coconut ID	CNP0225720
LipidMAPS ID
NANPDB ID

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)	11
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	666.804
Computed dipole moment(dipole)	5.825
Total solvent accessible surface area (SASA)	924.341
Hydrophobic component of SASA (FOSA)	637.062
Hydrophilic component of SASA (FISA)	260.592
Pie component of the SASA (PISA)	26.687
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1875.08
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	19.05
Free energy of solvation of dipole (dip^2/V)	0.0180936
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0504822
Globularity descriptor (glob)	0.795572
Predicted polarizability in cubic angstroms (QPpolrz)	62.078
Predicted hexadecane/gas partition coefficient (QPlogPC16)	18.828
Predicted octanol/gas partition coefficient (QPlogPoct)	40.404
Predicted water/gas partition coefficient (QPlogPw)	29.023
Predicted octanol/water partition coefficient (QPlogPo/w)	0.918
Predicted aqueous solubility (QPlogS)	-4.605
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.102
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.967
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	33.474
Predicted brain/blood partition coefficient (QPlogBB)	-2.844
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	12.582
Predicted skin permeability, log Kp (QPlogKp)	-5.172
PM3 calculated ionization potential (IP(ev))	10.488
PM3 calculated electron affinity (EA(eV))	0.563
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	-0.421
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	20.737
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)	187.663
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
P51449	RORC	Nuclear receptor ROR-gamma	T25307	SwissTargetPrediction
P40763	STAT3	Signal transducer and activator of transcription 3	T29130	SwissTargetPrediction
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P05023	ATP1A1	Sodium/potassium-transporting ATPase alpha-1 chain	T40800	SwissTargetPrediction and SEA
P60568	IL2	Interleukin-2	T61698	SEA
P17931	LGALS3	Galectin-3	T72038	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T25307	DI0042	Autoimmune disease	[ICD-11: 4A40-4A45]	P51449	RORC
T25307	DI0107	Crohn disease	[ICD-11: DD70]	P51449	RORC
T25307	DI0238	Lung cancer	[ICD-11: 2C25]	P51449	RORC
T25307	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P51449	RORC
T25307	DI0351	Psoriasis	[ICD-11: EA90]	P51449	RORC
T25307	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P51449	RORC
T29130	DI0351	Psoriasis	[ICD-11: EA90]	P40763	STAT3
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
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
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
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP