Compound ID	CDAMM02146
Common name	Isomorellic acid
IUPAC name	4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enoic acid
Molecular formula	C₃₃H₃₆O₈

Experimental data

Retention time	7.13
Adduct	[M+H]+
Actual mz	561.248
Theoretical mz	561.248
Error	0.4
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6063

Identifiers and class information

Inchi key	COVMVPHACFXMAX-YVLHZVERNA-N
Smiles	O=C(O)C(=CCC12OC(C)(C)C3CC(C=C4C(=O)C5=C(O)C=6C=CC(OC6C(=C5OC431)CC=C(C)C)(C)C)C2=O)C
Superclass	Organoheterocyclic compounds
Class	Benzopyrans

Plant source

Asparagus racemosus Willd.

External sources

HMDB ID	HMDB0030734
KNApSAcK ID	C00030538
FooDB ID	FDB002660
DrugBank ID
ChEBI ID
Pubchem Compound ID	550587
PlantCyc ID
UNPD ID	UNPD167074
Coconut ID	CNP0304097
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	0
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)	6
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	560.643
Computed dipole moment(dipole)	10.733
Total solvent accessible surface area (SASA)	754.412
Hydrophobic component of SASA (FOSA)	477.438
Hydrophilic component of SASA (FISA)	178.926
Pie component of the SASA (PISA)	98.048
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1566.81
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	8
Free energy of solvation of dipole (dip^2/V)	0.0735169
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0106043
Globularity descriptor (glob)	0.86477
Predicted polarizability in cubic angstroms (QPpolrz)	53.633
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.692
Predicted octanol/gas partition coefficient (QPlogPoct)	25.028
Predicted water/gas partition coefficient (QPlogPw)	11.44
Predicted octanol/water partition coefficient (QPlogPo/w)	5.184
Predicted aqueous solubility (QPlogS)	-6.006
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.278
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-2.38
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	50.436
Predicted brain/blood partition coefficient (QPlogBB)	-1.393
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	24.923
Predicted skin permeability, log Kp (QPlogKp)	-3.896
PM3 calculated ionization potential (IP(ev))	9.136
PM3 calculated electron affinity (EA(eV))	0.967
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.886
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	61.856
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)	130.513
Number of nitrogen and oxygen atoms (#NandO)	8
Number of violations of Lipinski’s rule of five (RuleOfFive)	2
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
Q07820	MCL1	Induced myeloid leukemia cell differentiation protein Mcl-1	T14912	SwissTargetPrediction
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
O15111	CHUK	Inhibitor of NF-kappa-B kinase (IKK)	T78429	SwissTargetPrediction
P10599	TXN	Thioredoxin	T85616	SwissTargetPrediction and SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T14912	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	Q07820	MCL1
T14912	DI0245	Malignant haematopoietic neoplasm	[ICD-11: 2B33]	Q07820	MCL1
T14912	DI0250	Mature B-cell lymphoma	[ICD-11: 2A85]	Q07820	MCL1
T14912	DI0252	Melanoma	[ICD-11: 2C30]	Q07820	MCL1
T14912	DI0274	Multiple myeloma	[ICD-11: 2A83]	Q07820	MCL1
T14912	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	Q07820	MCL1
T60366	DI0020	African trypanosomiasis	[ICD-11: 1F51]	P11926	ODC1
T78429	DI0250	Mature B-cell lymphoma	[ICD-11: 2A85]	O15111	CHUK
T85616	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P10599	TXN