Compound ID	CDAMM01426
Common name	Morellinol
IUPAC name	12-hydroxy-19-(4-hydroxy-3-methylbut-2-enyl)-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaene-14,18-dione
Molecular formula	C₃₃H₃₈O₇

Experimental data

Retention time	3.21
Adduct	[M+H]+
Actual mz	547.269
Theoretical mz	547.269
Error	0.04
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9087

Identifiers and class information

Inchi key	UWZMGTSPGQXAAP-ZDLGFXPLNA-N
Smiles	O=C1C2=C(O)C=3C=CC(OC3C(=C2OC45C1=CC6C(=O)C5(OC(C)(C)C4C6)CC=C(C)CO)CC=C(C)C)(C)C
Superclass	Organoheterocyclic compounds
Class	Benzopyrans

Plant source

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

Convolvulus prostratus Forssk.

Clitoria ternatea L.

External sources

HMDB ID	HMDB0034352
KNApSAcK ID	C00030539
FooDB ID	FDB012713
DrugBank ID
ChEBI ID
Pubchem Compound ID	541425
PlantCyc ID
UNPD ID	UNPD15222
Coconut ID	CNP0253834
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	2
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)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	546.659
Computed dipole moment(dipole)	3.019
Total solvent accessible surface area (SASA)	823.54
Hydrophobic component of SASA (FOSA)	564.216
Hydrophilic component of SASA (FISA)	146.598
Pie component of the SASA (PISA)	112.726
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1621.21
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	7.7
Free energy of solvation of dipole (dip^2/V)	0.0056221
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0093499
Globularity descriptor (glob)	0.810412
Predicted polarizability in cubic angstroms (QPpolrz)	55.309
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.232
Predicted octanol/gas partition coefficient (QPlogPoct)	24.126
Predicted water/gas partition coefficient (QPlogPw)	10.97
Predicted octanol/water partition coefficient (QPlogPo/w)	5.354
Predicted aqueous solubility (QPlogS)	-7.185
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.115
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-5.137
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	403.376
Predicted brain/blood partition coefficient (QPlogBB)	-1.346
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	185.426
Predicted skin permeability, log Kp (QPlogKp)	-3.152
PM3 calculated ionization potential (IP(ev))	8.991
PM3 calculated electron affinity (EA(eV))	0.777
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	1.188
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	79.016
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)	106.468
Number of nitrogen and oxygen atoms (#NandO)	7
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™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
P16233	PNLIP	Pancreatic triacylglycerol lipase	T94309	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
T94309	DI0046	Bacterial infection	[ICD-11: 1A00-1C4Z]	P16233	PNLIP
T94309	DI0308	Obesity	[ICD-11: 5B80-5B81]	P16233	PNLIP