Compound ID	CDAMM01620
Common name	(S)-Nerolidol 3-O-[a-L-Rhamnopyranosyl-(1->4)-a-L-rhamnopyranosyl-(1->2)-b-D-glucopyranoside]
IUPAC name	2-[6-[4,5-dihydroxy-6-(hydroxymethyl)-2-(3,7,11-trimethyldodeca-1,6,10-trien-3-yloxy)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular formula	C₃₃H₅₆O₁₄

Experimental data

Retention time	9.95
Adduct	[M+H]+
Actual mz	677.379
Theoretical mz	677.374
Error	7.42
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.632

Identifiers and class information

Inchi key	NLQYAUOYHNMEPR-GHRIWEEINA-N
Smiles	OCC1OC(OC(C=C)(C)CCC=C(C)CCC=C(C)C)C(OC2OC(C)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C1O
Superclass	Organic oxygen compounds
Class	Organooxygen compounds

Plant source

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

External sources

HMDB ID	HMDB0040845
KNApSAcK ID
FooDB ID	FDB020670
DrugBank ID
ChEBI ID
Pubchem Compound ID	73814590
PlantCyc ID
UNPD ID	UNPD112627
Coconut ID	CNP0420019
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	9
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)	22
Number of reactive functional groups (#rtvFG)	3
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	676.797
Computed dipole moment(dipole)	3.893
Total solvent accessible surface area (SASA)	931.734
Hydrophobic component of SASA (FOSA)	657.583
Hydrophilic component of SASA (FISA)	236.548
Pie component of the SASA (PISA)	37.604
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1951.4
Number of hydrogen bond donors (donorHB)	8
Number of hydrogen bond acceptors (accptHB)	22.85
Free energy of solvation of dipole (dip^2/V)	0.0077662
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0693648
Globularity descriptor (glob)	0.810534
Predicted polarizability in cubic angstroms (QPpolrz)	58.174
Predicted hexadecane/gas partition coefficient (QPlogPC16)	19.678
Predicted octanol/gas partition coefficient (QPlogPoct)	43.513
Predicted water/gas partition coefficient (QPlogPw)	33.197
Predicted octanol/water partition coefficient (QPlogPo/w)	-0.017
Predicted aqueous solubility (QPlogS)	-2.049
Conformation-independent predicted aqueous solubility (CIQPlogS)	-3.649
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.777
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	56.587
Predicted brain/blood partition coefficient (QPlogBB)	-3.163
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	22.191
Predicted skin permeability, log Kp (QPlogKp)	-3.634
PM3 calculated ionization potential (IP(ev))	9.426
PM3 calculated electron affinity (EA(eV))	-0.913
Number of likely metabolic reactions (#metab)	14
Prediction of binding to human serum albumin (QPlogKhsa)	-1.233
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	19.34
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)	200.416
Number of nitrogen and oxygen atoms (#NandO)	14
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
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
P17931	LGALS3	Galectin-3	T72038	SEA
P04746	AMY2A	Pancreatic alpha-amylase	T86918	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q99417	MYCBP	MYCBP messenger RNA	T37298	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
T72038	DI0190	Hypertension	[ICD-11: BA00-BA04]	P17931	LGALS3
T72038	DI0199	Idiopathic interstitial pneumonitis	[ICD-11: CB03]	P17931	LGALS3
T72038	DI0252	Melanoma	[ICD-11: 2C30]	P17931	LGALS3
T72038	DI0302	Non-alcoholic fatty liver disease	[ICD-11: DB92]	P17931	LGALS3
T72038	DI0351	Psoriasis	[ICD-11: EA90]	P17931	LGALS3
T86918	DI0110	Cystic fibrosis	[ICD-11: CA25]	P04746	AMY2A
T86918	DI0328	Pancreatic malfunction	[ICD-11: DC30-DC3Z]	P04746	AMY2A
T97035	DI0007	Acquired hypermelanosis	[ICD-11: ED60]	P14679	TYR
T97035	DI0008	Acquired hypomelanotic disorder	[ICD-11: ED63]	P14679	TYR
T37298	DI0235	Liver cancer	[ICD-11: 2C12]	Q99417	MYCBP