Compound ID	CDAMM01270
Common name	Agnucastoside C
IUPAC name	1-[6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
Molecular formula	C₃₄H₃₆O₁₅

Experimental data

Retention time	18.71
Adduct	[M+Na]+
Actual mz	707.196
Theoretical mz	707.194
Error	2.1
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.0902

Identifiers and class information

Inchi key	WUVKQNIZPPBNHK-YEMXDPAINA-N
Smiles	O=C(O)C1=COC(OC2OC(COC(=O)C=CC3=CC=C(O)C(O)=C3)C(O)C(O)C2O)C4C1CC(OC(=O)C=CC5=CC=C(O)C=C5)C4C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

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

External sources

HMDB ID
KNApSAcK ID	C00036695
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85407906
PlantCyc ID
UNPD ID	UNPD112399
Coconut ID	CNP0196611
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)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	18
Number of reactive functional groups (#rtvFG)	4
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	684.649
Computed dipole moment(dipole)	7.538
Total solvent accessible surface area (SASA)	1065.23
Hydrophobic component of SASA (FOSA)	256.536
Hydrophilic component of SASA (FISA)	451.709
Pie component of the SASA (PISA)	356.986
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1961.54
Number of hydrogen bond donors (donorHB)	7
Number of hydrogen bond acceptors (accptHB)	18.45
Free energy of solvation of dipole (dip^2/V)	0.0289711
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0458249
Globularity descriptor (glob)	0.711409
Predicted polarizability in cubic angstroms (QPpolrz)	64.198
Predicted hexadecane/gas partition coefficient (QPlogPC16)	24.621
Predicted octanol/gas partition coefficient (QPlogPoct)	43.163
Predicted water/gas partition coefficient (QPlogPw)	32.238
Predicted octanol/water partition coefficient (QPlogPo/w)	0.848
Predicted aqueous solubility (QPlogS)	-5.582
Conformation-independent predicted aqueous solubility (CIQPlogS)	-6.268
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.097
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	0.131
Predicted brain/blood partition coefficient (QPlogBB)	-6.472
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	0.04
Predicted skin permeability, log Kp (QPlogKp)	-6.859
PM3 calculated ionization potential (IP(ev))	8.938
PM3 calculated electron affinity (EA(eV))	0.845
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	-0.854
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)	268.02
Number of nitrogen and oxygen atoms (#NandO)	15
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
P02766	TTR	Transthyretin	T86462	SEA
P43166	CA7	Carbonic anhydrase VII	T37541	SEA
P23280	CA6	Carbonic anhydrase VI	T06569	SEA
Q9ULX7	CA14	Carbonic anhydrase XIV	T31992	SEA
P15121	AKR1B1	Aldose reductase	T26623	SEA
P60568	IL2	Interleukin-2	T61698	SEA
Q9NUW8	TDP1	Tyrosyl-DNA phosphodiesterase 1	T33492	SEA
P14679	TYR	Tyrosinase	T97035	SEA
Q9GZQ4	NMUR2	Neuromedin-U receptor 2	T04210	SEA
O43826	SLC37A4	Glucose-6-phosphate translocase	T47306	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T86462	DI0026	Amyloidosis	[ICD-11: 5D00]	P02766	TTR
T06569	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P23280	CA6
T06569	DI0372	Seborrhoeic dermatitis	[ICD-11: EA81]	P23280	CA6
T31992	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	Q9ULX7	CA14
T31992	DI0204	Inborn metabolism deficiency	[ICD-11: 5C50-5C59]	Q9ULX7	CA14
T26623	DI0298	Neuropathy	[ICD-11: 8C0Z]	P15121	AKR1B1
T26623	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P15121	AKR1B1
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