Compound ID	CDAMM01441
Common name	Convalloside
IUPAC name	3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Molecular formula	C₃₅H₅₂O₁₅

Experimental data

Retention time	10.04
Adduct	[M+H]+
Actual mz	713.335
Theoretical mz	713.338
Error	4.45
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1399

Identifiers and class information

Inchi key	CAYUJEAJKPLCAV-UHFFFAOYNA-N
Smiles	O=CC12CCC(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)CC2(O)CCC5C1CCC6(C)C(C7=CC(=O)OC7)CCC56O
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID	HMDB0034195
KNApSAcK ID	C00032810
FooDB ID	FDB012491
DrugBank ID
ChEBI ID
Pubchem Compound ID	3438253
PlantCyc ID
UNPD ID	UNPD117240
Coconut ID	CNP0183354
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)	14
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	712.787
Computed dipole moment(dipole)	9.271
Total solvent accessible surface area (SASA)	935.879
Hydrophobic component of SASA (FOSA)	556.85
Hydrophilic component of SASA (FISA)	363.701
Pie component of the SASA (PISA)	15.327
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1916.27
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	22.5
Free energy of solvation of dipole (dip^2/V)	0.0448539
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.063608
Globularity descriptor (glob)	0.797231
Predicted polarizability in cubic angstroms (QPpolrz)	61.692
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.028
Predicted octanol/gas partition coefficient (QPlogPoct)	44.377
Predicted water/gas partition coefficient (QPlogPw)	33.876
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.938
Predicted aqueous solubility (QPlogS)	-3.439
Conformation-independent predicted aqueous solubility (CIQPlogS)	-4.605
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.886
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	3.523
Predicted brain/blood partition coefficient (QPlogBB)	-4.095
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	1.104
Predicted skin permeability, log Kp (QPlogKp)	-6.824
PM3 calculated ionization potential (IP(ev))	10.104
PM3 calculated electron affinity (EA(eV))	0.574
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	-0.967
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)	252.621
Number of nitrogen and oxygen atoms (#NandO)	15
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
Number of violations of Jorgensenâ€™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
P51449	RORC	Nuclear receptor ROR-gamma	T25307	SwissTargetPrediction
P05023	ATP1A1	Sodium/potassium-transporting ATPase alpha-1 chain	T40800	SwissTargetPrediction and SEA
P60568	IL2	Interleukin-2	T61698	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P14679	TYR	Tyrosinase	T97035	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
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
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
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP