Compound ID	CDAMM01541
Common name	1-Octen-3-yl primeveroside
IUPAC name	2-oct-1-en-3-yloxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
Molecular formula	C₁₉H₃₄O₁₀

Experimental data

Retention time	12.91
Adduct	[M+H]+
Actual mz	423.226
Theoretical mz	423.222
Error	8.8
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.2547

Identifiers and class information

Inchi key	VXNMHZVTDWLWRX-UHFFFAOYNA-N
Smiles	OC1COC(OCC2OC(OC(C=C)CCCCC)C(O)C(O)C2O)C(O)C1O
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls

Plant source

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

External sources

HMDB ID	HMDB0032960
KNApSAcK ID	C00036345
FooDB ID	FDB010946
DrugBank ID
ChEBI ID	CHEBI:81219
Pubchem Compound ID	24094121
PlantCyc ID
UNPD ID	UNPD104784
Coconut ID	CNP0289982
LipidMAPS ID	LMFA13010064
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	422.472
Computed dipole moment(dipole)	5.873
Total solvent accessible surface area (SASA)	711.701
Hydrophobic component of SASA (FOSA)	488.131
Hydrophilic component of SASA (FISA)	203.721
Pie component of the SASA (PISA)	19.849
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1310.41
Number of hydrogen bond donors (donorHB)	6
Number of hydrogen bond acceptors (accptHB)	17
Free energy of solvation of dipole (dip^2/V)	0.0263235
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0585096
Globularity descriptor (glob)	0.813714
Predicted polarizability in cubic angstroms (QPpolrz)	36.204
Predicted hexadecane/gas partition coefficient (QPlogPC16)	13.341
Predicted octanol/gas partition coefficient (QPlogPoct)	29.727
Predicted water/gas partition coefficient (QPlogPw)	24.955
Predicted octanol/water partition coefficient (QPlogPo/w)	-1.025
Predicted aqueous solubility (QPlogS)	-1.637
Conformation-independent predicted aqueous solubility (CIQPlogS)	-1.414
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.641
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	115.882
Predicted brain/blood partition coefficient (QPlogBB)	-2.452
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	48.157
Predicted skin permeability, log Kp (QPlogKp)	-3.668
PM3 calculated ionization potential (IP(ev))	10.066
PM3 calculated electron affinity (EA(eV))	-1.028
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-1.375
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	44.925
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)	152.444
Number of nitrogen and oxygen atoms (#NandO)	10
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
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
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
P16109	SELP	P-selectin	T10965	SEA
P14151	SELL	Leukocyte adhesion molecule-1	T60526	SEA
P14679	TYR	Tyrosinase	T97035	SEA
P11717	IGF2R	Insulin-like growth factor II receptor	T59550	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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
T10965	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P16109	SELP
T10965	DI0381	Sickle-cell disorder	[ICD-11: 3A51]	P16109	SELP
T60526	DI0037	Asthma	[ICD-11: CA23]	P14151	SELL
T60526	DI0088	Circulatory system disease	[ICD-11: BE2Z]	P14151	SELL
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T59550	DI0146	Fibrosis	[ICD-11: GA14-GC01]	P11717	IGF2R
T59550	DI0368	Sarcoidosis	[ICD-11: 4B20]	P11717	IGF2R