Compound ID	CDAMM01282
Common name	Torvoside G
IUPAC name	6-methoxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one
Molecular formula	C₃₄H₅₆O₉

Experimental data

Retention time	15.23
Adduct	[M+H]+
Actual mz	609.398
Theoretical mz	609.399
Error	2.91
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6982

Identifiers and class information

Inchi key	BDENGJXHUIIQRH-UHFFFAOYNA-N
Smiles	O=C1CCC2(C)C(C1)CCC3C2CCC4(C)C3CC5OC(OC)(CCC(C)COC6OC(CO)C(O)C(O)C6O)C(C)C54
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Cinnamomum verum J. Presl

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

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0030337
KNApSAcK ID
FooDB ID	FDB002180
DrugBank ID
ChEBI ID
Pubchem Compound ID	131751002
PlantCyc ID
UNPD ID	UNPD158999
Coconut ID	CNP0259615
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	12
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	608.811
Computed dipole moment(dipole)	3.866
Total solvent accessible surface area (SASA)	863.425
Hydrophobic component of SASA (FOSA)	651.113
Hydrophilic component of SASA (FISA)	212.311
Pie component of the SASA (PISA)	0
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1782.89
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	13.7
Free energy of solvation of dipole (dip^2/V)	0.0083836
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0317341
Globularity descriptor (glob)	0.823551
Predicted polarizability in cubic angstroms (QPpolrz)	57.492
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.859
Predicted octanol/gas partition coefficient (QPlogPoct)	32.656
Predicted water/gas partition coefficient (QPlogPw)	19.947
Predicted octanol/water partition coefficient (QPlogPo/w)	2.993
Predicted aqueous solubility (QPlogS)	-5.018
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.996
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.387
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	96.062
Predicted brain/blood partition coefficient (QPlogBB)	-2.247
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	39.32
Predicted skin permeability, log Kp (QPlogKp)	-4.28
PM3 calculated ionization potential (IP(ev))	10.452
PM3 calculated electron affinity (EA(eV))	-0.689
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	0.257
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	66.998
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)	144.959
Number of nitrogen and oxygen atoms (#NandO)	9
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
Number of violations of Jorgensenâ€™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
P08185	SERPINA6	Corticosteroid binding globulin	T88452	SEA
Q8TDU6	GPBAR1	G-protein coupled bile acid receptor 1	T86273	SEA
P11413	G6PD	Glucose-6-phosphate 1-dehydrogenase	T63484	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P60568	IL2	Interleukin-2	T61698	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T88452	DI0037	Asthma	[ICD-11: CA23]	P08185	SERPINA6
T88452	DI0339	Postoperative inflammation	[ICD-11: 1A00-CA43]	P08185	SERPINA6
T88452	DI0362	Respiratory system disease	[ICD-11: CB40-CB7Z]	P08185	SERPINA6
T86273	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	Q8TDU6	GPBAR1
T63484	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P11413	G6PD
T18639	DI0081	Chronic arterial occlusive disease	[ICD-11: BD4Z]	P05230	FGF1
T18639	DI0102	Coronary atherosclerosis	[ICD-11: BA52]	P05230	FGF1
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2