Compound ID	CDAMM02598
Common name	Moreollin
IUPAC name	4-[16-ethoxy-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-tetraen-19-yl]-2-methylbut-2-enal
Molecular formula	C₃₅H₄₂O₈

Experimental data

Retention time	11.78
Adduct	[M+NH4]+
Actual mz	608.324
Theoretical mz	608.322
Error	3.09
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.1734

Identifiers and class information

Inchi key	IKFKEJSONUWRCD-UNOMPAQXNA-N
Smiles	O=CC(=CCC12OC(C)(C)C3CC(C1=O)C(OCC)C4C(=O)C5=C(O)C=6C=CC(OC6C(=C5OC432)CC=C(C)C)(C)C)C
Superclass	Organoheterocyclic compounds
Class	Benzopyrans

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0030795
KNApSAcK ID
FooDB ID	FDB002735
DrugBank ID
ChEBI ID
Pubchem Compound ID	5149872
PlantCyc ID
UNPD ID	UNPD49921
Coconut ID	CNP0190043
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)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	590.712
Computed dipole moment(dipole)	4.996
Total solvent accessible surface area (SASA)	859.593
Hydrophobic component of SASA (FOSA)	632.454
Hydrophilic component of SASA (FISA)	144.033
Pie component of the SASA (PISA)	83.107
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1733.49
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	9.7
Free energy of solvation of dipole (dip^2/V)	0.0144012
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.811871
Predicted polarizability in cubic angstroms (QPpolrz)	58.877
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.723
Predicted octanol/gas partition coefficient (QPlogPoct)	25.091
Predicted water/gas partition coefficient (QPlogPw)	11.123
Predicted octanol/water partition coefficient (QPlogPo/w)	4.981
Predicted aqueous solubility (QPlogS)	-6.125
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.854
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.972
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	426.616
Predicted brain/blood partition coefficient (QPlogBB)	-1.375
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	196.999
Predicted skin permeability, log Kp (QPlogKp)	-3.113
PM3 calculated ionization potential (IP(ev))	9.073
PM3 calculated electron affinity (EA(eV))	0.708
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	0.716
Predicted qualitative human oral absorption (HumanOralAbsorption)	3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	90.225
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)	122.474
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
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