Compound ID	CDAMM01020
Common name	Gitoxin
IUPAC name	3-[3-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-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	C₄₁H₆₄O₁₄

Experimental data

Retention time	15.57
Adduct	[M+H]+
Actual mz	781.439
Theoretical mz	781.437
Error	2.72
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.7944

Identifiers and class information

Inchi key	LKRDZKPBAOKJBT-AFAKXBSKNA-N
Smiles	O=C1OCC(=C1)C2C(O)CC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CCC23C
Superclass	Lipids and lipid-like molecules
Class	Steroids and steroid derivatives

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00003622
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:28503
Pubchem Compound ID	261947
PlantCyc ID
UNPD ID	UNPD108873
Coconut ID	CNP0213332
LipidMAPS ID	LMST01120017
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	10
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)	780.948
Computed dipole moment(dipole)	9.132
Total solvent accessible surface area (SASA)	1056.89
Hydrophobic component of SASA (FOSA)	775.651
Hydrophilic component of SASA (FISA)	265.382
Pie component of the SASA (PISA)	15.858
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2193.74
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	22.45
Free energy of solvation of dipole (dip^2/V)	0.0380103
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.052031
Globularity descriptor (glob)	0.772547
Predicted polarizability in cubic angstroms (QPpolrz)	74.086
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.69
Predicted octanol/gas partition coefficient (QPlogPoct)	46.719
Predicted water/gas partition coefficient (QPlogPw)	32.429
Predicted octanol/water partition coefficient (QPlogPo/w)	1.364
Predicted aqueous solubility (QPlogS)	-5.328
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.996
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.288
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	30.15
Predicted brain/blood partition coefficient (QPlogBB)	-3.124
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	11.237
Predicted skin permeability, log Kp (QPlogKp)	-5.203
PM3 calculated ionization potential (IP(ev))	10.558
PM3 calculated electron affinity (EA(eV))	0.547
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	-0.38
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	22.535
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)	197.096
Number of nitrogen and oxygen atoms (#NandO)	14
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
P05023	ATP1A1	Sodium/potassium-transporting ATPase alpha-1 chain	T40800	SwissTargetPrediction and SEA
O15399	GRIN2D	Glutamate [NMDA] receptor subunit epsilon 4	T56588	SEA
Q14957	GRIN2C	Glutamate receptor ionotropic NMDA 2C	T72595	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
T56588	DI0296	Neurodegenerative disorder	[ICD-11: 8A20-8A23]	O15399	GRIN2D
T72595	DI0296	Neurodegenerative disorder	[ICD-11: 8A20-8A23]	Q14957	GRIN2C