Compound ID	CDAMM01427
Common name	Morellin
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-enal
Molecular formula	C₃₃H₃₆O₇

Experimental data

Retention time	11.09
Adduct	[M+Na]+
Actual mz	567.237
Theoretical mz	567.235
Error	3.85
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.6691

Identifiers and class information

Inchi key	COQAPWLZSHQTKA-ZDLGFXPLNA-N
Smiles	O=CC(=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

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

Clitoria ternatea L.

External sources

HMDB ID	HMDB0030794
KNApSAcK ID	C00002967
FooDB ID	FDB002734
DrugBank ID
ChEBI ID	CHEBI:6995
Pubchem Compound ID	543652
PlantCyc ID
UNPD ID	UNPD178382
Coconut ID	CNP0270599
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)	0
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)	544.643
Computed dipole moment(dipole)	5.502
Total solvent accessible surface area (SASA)	741.282
Hydrophobic component of SASA (FOSA)	491.179
Hydrophilic component of SASA (FISA)	157.888
Pie component of the SASA (PISA)	92.214
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1533.72
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	8
Free energy of solvation of dipole (dip^2/V)	0.0197372
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.867654
Predicted polarizability in cubic angstroms (QPpolrz)	52.254
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14
Predicted octanol/gas partition coefficient (QPlogPoct)	22.234
Predicted water/gas partition coefficient (QPlogPw)	9.761
Predicted octanol/water partition coefficient (QPlogPo/w)	4.42
Predicted aqueous solubility (QPlogS)	-5.099
Conformation-independent predicted aqueous solubility (CIQPlogS)	-7.794
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.113
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	315.247
Predicted brain/blood partition coefficient (QPlogBB)	-1.196
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	142.053
Predicted skin permeability, log Kp (QPlogKp)	-3.528
PM3 calculated ionization potential (IP(ev))	9.007
PM3 calculated electron affinity (EA(eV))	0.891
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	0.676
Predicted qualitative human oral absorption (HumanOralAbsorption)	2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	84.59
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)	117.009
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
Number of violations of Jorgensenâ€™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
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