Compound ID	CDAMM02027
Common name	Avenestergenin A2
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] benzoate
Molecular formula	C₃₇H₅₂O₇

Experimental data

Retention time	19.56
Adduct	[M+H]+
Actual mz	609.377
Theoretical mz	609.378
Error	2.59
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	5.8973

Identifiers and class information

Inchi key	JRDPVKHVHJVBRF-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=CC6
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Curcuma oligantha Trimen

External sources

HMDB ID	HMDB0035262
KNApSAcK ID
FooDB ID	FDB013923
DrugBank ID
ChEBI ID
Pubchem Compound ID	73816173
PlantCyc ID
UNPD ID	UNPD131627
Coconut ID	CNP0177534
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)	7
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	608.814
Computed dipole moment(dipole)	4.683
Total solvent accessible surface area (SASA)	855.343
Hydrophobic component of SASA (FOSA)	476.724
Hydrophilic component of SASA (FISA)	199.442
Pie component of the SASA (PISA)	179.177
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1746.08
Number of hydrogen bond donors (donorHB)	3
Number of hydrogen bond acceptors (accptHB)	11.1
Free energy of solvation of dipole (dip^2/V)	0.0125619
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0224773
Globularity descriptor (glob)	0.819849
Predicted polarizability in cubic angstroms (QPpolrz)	60.941
Predicted hexadecane/gas partition coefficient (QPlogPC16)	17.525
Predicted octanol/gas partition coefficient (QPlogPoct)	31.418
Predicted water/gas partition coefficient (QPlogPw)	18.136
Predicted octanol/water partition coefficient (QPlogPo/w)	4.208
Predicted aqueous solubility (QPlogS)	-6.516
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.328
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.302
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	127.231
Predicted brain/blood partition coefficient (QPlogBB)	-1.837
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	53.275
Predicted skin permeability, log Kp (QPlogKp)	-3.892
PM3 calculated ionization potential (IP(ev))	10.114
PM3 calculated electron affinity (EA(eV))	0.633
Number of likely metabolic reactions (#metab)	5
Prediction of binding to human serum albumin (QPlogKhsa)	0.841
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	76.292
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)	139.849
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinski’s rule of five (RuleOfFive)	1
Number of violations of Jorgensen’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
P10275	AR	Androgen Receptor	T11211	SwissTargetPrediction
P18031	PTPN1	Protein-tyrosine phosphatase 1B	T16347	SEA
P17706	PTPN2	T-cell protein-tyrosine phosphatase	T49156	SEA
P01584	IL1B	Interleukin-1 beta	T42000	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T11211	DI0005	Acne vulgaris	[ICD-11: ED80]	P10275	AR
T11211	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P10275	AR
T11211	DI0021	Alcoholic liver disease	[ICD-11: DB94]	P10275	AR
T11211	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P10275	AR
T11211	DI0086	Chronic obstructive pulmonary disease	[ICD-11: CA22]	P10275	AR
T11211	DI0145	Female pelvic pain	[ICD-11: GA34]	P10275	AR
T11211	DI0194	Hypo-osmolality/hyponatraemia	[ICD-11: 5C72]	P10275	AR
T11211	DI0237	Low bone mass disorder	[ICD-11: FB83]	P10275	AR
T11211	DI0247	Mammary tumour	[ICD-11: 2C60-2C6Z]	P10275	AR
T11211	DI0346	Prostate cancer	[ICD-11: 2C82]	P10275	AR
T11211	DI0401	Testicular dysfunction	[ICD-11: 5A81]	P10275	AR
T16347	DI0009	Acute diabete complication	[ICD-11: 5A2Y]	P18031	PTPN1
T16347	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P18031	PTPN1
T16347	DI0308	Obesity	[ICD-11: 5B80-5B81]	P18031	PTPN1
T16347	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P18031	PTPN1
T49156	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P17706	PTPN2
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