Compound ID	CDAMM01802
Common name	Speedoside
IUPAC name	[2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
Molecular formula	C₃₀H₃₈O₁₈

Experimental data

Retention time	15.35
Adduct	[M+Na]+
Actual mz	709.186
Theoretical mz	709.195
Error	13.42
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1675

Identifiers and class information

Inchi key	ANEVGLDJVAGIAL-XIZYATIWNA-N
Smiles	O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(OC6OC(CO)C(O)C(O)C6O)C(O)=C5
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

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

External sources

HMDB ID
KNApSAcK ID	C00043019
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	162921726
PlantCyc ID
UNPD ID	UNPD115823
Coconut ID	CNP0191227
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	11
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)	21
Number of reactive functional groups (#rtvFG)	5
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	686.619
Computed dipole moment(dipole)	3.628
Total solvent accessible surface area (SASA)	945.847
Hydrophobic component of SASA (FOSA)	347.947
Hydrophilic component of SASA (FISA)	412.022
Pie component of the SASA (PISA)	185.879
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1827.28
Number of hydrogen bond donors (donorHB)	9
Number of hydrogen bond acceptors (accptHB)	26.6
Free energy of solvation of dipole (dip^2/V)	0.0072024
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0843688
Globularity descriptor (glob)	0.764211
Predicted polarizability in cubic angstroms (QPpolrz)	55.265
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.616
Predicted octanol/gas partition coefficient (QPlogPoct)	46.772
Predicted water/gas partition coefficient (QPlogPw)	40.812
Predicted octanol/water partition coefficient (QPlogPo/w)	-3.328
Predicted aqueous solubility (QPlogS)	-1.614
Conformation-independent predicted aqueous solubility (CIQPlogS)	-2.776
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.234
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1.227
Predicted brain/blood partition coefficient (QPlogBB)	-5.406
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.353
Predicted skin permeability, log Kp (QPlogKp)	-6.442
PM3 calculated ionization potential (IP(ev))	9.043
PM3 calculated electron affinity (EA(eV))	0.804
Number of likely metabolic reactions (#metab)	11
Prediction of binding to human serum albumin (QPlogKhsa)	-2.088
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)	292.386
Number of nitrogen and oxygen atoms (#NandO)	18
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
O43570	CA12	Carbonic anhydrase XII	T16987	SEA
P15692	VEGFA	Vascular endothelial growth factor A	T20761	SEA
P05230	FGF1	Acidic fibroblast growth factor	T18639	SEA
P09038	FGF2	Basic fibroblast growth factor	T31621	SEA
P52789	HK2	Hexokinase type II	T96685	SEA
P60568	IL2	Interleukin-2	T61698	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P20916	MAG	Myelin-associated glycoprotein (by homology)	T95286	SEA
Q9NZ08	ERAP1	Endoplasmic reticulum aminopeptidase 1	T72849	SEA
O43826	SLC37A4	Glucose-6-phosphate translocase	T47306	SEA
P30837	ALDH1B1	Acetaldehyde dehydrogenase	T99641	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T16987	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	O43570	CA12
T16987	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	O43570	CA12
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
T31621	DI0005	Acne vulgaris	[ICD-11: ED80]	P09038	FGF2
T96685	DI0133	Epidermal dysplasias	[ICD-11: EK90]	P52789	HK2
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
T95286	DI0219	Ischaemic/haemorrhagic stroke	[ICD-11: 8B20]	P20916	MAG
T99641	DI0396	Substance abuse	[ICD-11: 6C40]	P30837	ALDH1B1