Compound ID	CDAMM01536
Common name	(3b,9R)-5-Megastigmene-3,9-diol 9-[apiosyl-(1->6)-glucoside]
IUPAC name	2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-yloxy]oxane-3,4,5-triol
Molecular formula	C₂₄H₄₂O₁₁

Experimental data

Retention time	4.04
Adduct	[M+Na]+
Actual mz	529.258
Theoretical mz	529.262
Error	7.02
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.1679

Identifiers and class information

Inchi key	KXAHRTBPIZOXEC-UHFFFAOYNA-N
Smiles	OCC1(O)COC(OCC2OC(OC(C)CCC3=C(C)CC(O)CC3(C)C)C(O)C(O)C2O)C1O
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

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

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0038327
KNApSAcK ID
FooDB ID	FDB017662
DrugBank ID
ChEBI ID
Pubchem Compound ID	20979920
PlantCyc ID
UNPD ID	UNPD47729
Coconut ID	CNP0232616
LipidMAPS ID	LMFA13010056
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	4
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)	16
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	506.589
Computed dipole moment(dipole)	1.487
Total solvent accessible surface area (SASA)	728.834
Hydrophobic component of SASA (FOSA)	466.068
Hydrophilic component of SASA (FISA)	262.043
Pie component of the SASA (PISA)	0.724
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1467.38
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	17.75
Free energy of solvation of dipole (dip^2/V)	0.001507
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0644345
Globularity descriptor (glob)	0.856836
Predicted polarizability in cubic angstroms (QPpolrz)	42.304
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.146
Predicted octanol/gas partition coefficient (QPlogPoct)	33.894
Predicted water/gas partition coefficient (QPlogPw)	27.467
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.83
Predicted aqueous solubility (QPlogS)	-1.76
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.607
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-3.852
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	32.43
Predicted brain/blood partition coefficient (QPlogBB)	-2.78
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	12.158
Predicted skin permeability, log Kp (QPlogKp)	-4.81
PM3 calculated ionization potential (IP(ev))	9.287
PM3 calculated electron affinity (EA(eV))	-0.928
Number of likely metabolic reactions (#metab)	10
Prediction of binding to human serum albumin (QPlogKhsa)	-1.048
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	10.255
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)	173.913
Number of nitrogen and oxygen atoms (#NandO)	11
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	3
Number of violations of Jorgensenâ€™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
P30542	ADORA1	Adenosine A1 receptor	T92072	SwissTargetPrediction
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SwissTargetPrediction
P28845	HSD11B1	11-beta-hydroxysteroid dehydrogenase 1	T65200	SwissTargetPrediction
Q07817	BCL2L1	Apoptosis regulator Bcl-X	T56510	SwissTargetPrediction
P25105	PTAFR	Platelet activating factor receptor	T87023	SwissTargetPrediction
P51449	RORC	Nuclear receptor ROR-gamma	T25307	SwissTargetPrediction
P80365	HSD11B2	11-beta-hydroxysteroid dehydrogenase 2	T43721	SwissTargetPrediction
P40763	STAT3	Signal transducer and activator of transcription 3	T29130	SwissTargetPrediction
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SwissTargetPrediction
P05230	FGF1	Acidic fibroblast growth factor	T18639	SwissTargetPrediction
Q9Y251	HPSE	Heparanase	T47623	SwissTargetPrediction
P05023	ATP1A1	Sodium/potassium-transporting ATPase alpha-1 chain	T40800	SwissTargetPrediction
P67775	PPP2CA	Serine/threonine protein phosphatase 2A, catalytic subunit, alpha isoform	T40491	SwissTargetPrediction
P60568	IL2	Interleukin-2	T61698	SwissTargetPrediction
P14679	TYR	Tyrosinase	T97035	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T92072	DI0319	Orthostatic hypotension	[ICD-11: BA21]	P30542	ADORA1
T16347	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P18031	PTPN1
T16347	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P18031	PTPN1
T16347	DI0308	Obesity	[ICD-11: 5B80-5B81]	P18031	PTPN1
T16347	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P18031	PTPN1
T65200	DI0210	Influenza	[ICD-11: 1E30-1E32]	P28845	HSD11B1
T65200	DI0239	Lupus erythematosus	[ICD-11: 4A40]	P28845	HSD11B1
T65200	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P28845	HSD11B1
T56510	DI0286	Myeloproliferative neoplasm	[ICD-11: 2A20]	Q07817	BCL2L1
T87023	DI0219	Ischaemic/haemorrhagic stroke	[ICD-11: 8B20]	P25105	PTAFR
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
T43721	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P80365	HSD11B2
T29130	DI0351	Psoriasis	[ICD-11: EA90]	P40763	STAT3
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
T47623	DI0020	African trypanosomiasis	[ICD-11: 1F51]	Q9Y251	HPSE
T47623	DI0310	Ocular disease	[ICD-11: N.A.]	Q9Y251	HPSE
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
T40491	DI0268	Molluscum contagiosum	[ICD-11: 1E76]	P67775	PPP2CA
T61698	DI0275	Multiple sclerosis	[ICD-11: 8A40]	P60568	IL2
T61698	DI0361	Renal cell carcinoma	[ICD-11: 2C90]	P60568	IL2
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR