Compound ID	CDAMM01201
Common name	Avenestergenin A1
IUPAC name	[2-formyl-5,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-14-oxo-3,4,5,6,6a,7,8,8a,10,11,12,13,14a,14b-tetradecahydro-1H-picen-3-yl] 2-(methylamino)benzoate
Molecular formula	C₃₈H₅₅NO₇

Experimental data

Retention time	13.83
Adduct	[M+H]+
Actual mz	638.413
Theoretical mz	638.405
Error	11.79
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.4401

Identifiers and class information

Inchi key	DESUBBPDSFNHTF-UHFFFAOYNA-N
Smiles	O=CC1(C)CC2C3C(=O)CC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(C)CC1OC(=O)C=6C=CC=CC6NC
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID	HMDB0035264
KNApSAcK ID
FooDB ID	FDB013925
DrugBank ID
ChEBI ID
Pubchem Compound ID	73817651
PlantCyc ID
UNPD ID	UNPD52117
Coconut ID	CNP0296525
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	1
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)	8
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	637.855
Computed dipole moment(dipole)	3.509
Total solvent accessible surface area (SASA)	888.602
Hydrophobic component of SASA (FOSA)	564.736
Hydrophilic component of SASA (FISA)	195.672
Pie component of the SASA (PISA)	128.195
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1836.2
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	11.1
Free energy of solvation of dipole (dip^2/V)	0.0067068
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.021636
Globularity descriptor (glob)	0.816089
Predicted polarizability in cubic angstroms (QPpolrz)	63.418
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.908
Predicted octanol/gas partition coefficient (QPlogPoct)	32.1
Predicted water/gas partition coefficient (QPlogPw)	17.623
Predicted octanol/water partition coefficient (QPlogPo/w)	4.725
Predicted aqueous solubility (QPlogS)	-6.9
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.909
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.119
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	138.148
Predicted brain/blood partition coefficient (QPlogBB)	-1.877
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	58.232
Predicted skin permeability, log Kp (QPlogKp)	-3.906
PM3 calculated ionization potential (IP(ev))	8.247
PM3 calculated electron affinity (EA(eV))	0.271
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	1.024
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	79.959
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)	146.405
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’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
P01584	IL1B	Interleukin-1 beta	T42000	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T42000	DI0267	Mineral excesses	[ICD-11: 5B91]	P01584	IL1B
T42000	DI0269	Monogenic autoinflammatory syndrome	[ICD-11: 4A60]	P01584	IL1B
T42000	DI0320	Osteoarthritis	[ICD-11: FA00-FA05]	P01584	IL1B
T42000	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	P01584	IL1B