Compound ID	CDAMM02827
Common name	Scortechinone G
IUPAC name	methyl 4-[11-hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methylbut-2-enyl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4(12),5(9),10,14-tetraen-18-yl]-2-methylbut-2-enoate
Molecular formula	C₃₅H₄₂O₉

Experimental data

Retention time	14.26
Adduct	[2M+NH4]2+
Actual mz	615.296
Theoretical mz	615.3
Error	5.87
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8523

Identifiers and class information

Inchi key	GLWVKEXUTBAGCF-UOMJIVGLNA-N
Smiles	O=C(OC)C(=CCC12OC(C)(C)C3CC(OC)(C=C4C(=O)C=5C(O)=C(C=6OC(C)C(C6C5OC431)(C)C)CC=C(C)C)C2=O)C
Superclass	Organoheterocyclic compounds
Class	Benzopyrans

Plant source

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00045064
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85360214
PlantCyc ID
UNPD ID	UNPD103868
Coconut ID	CNP0217193
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)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	606.711
Computed dipole moment(dipole)	5.413
Total solvent accessible surface area (SASA)	863.915
Hydrophobic component of SASA (FOSA)	674.301
Hydrophilic component of SASA (FISA)	148.653
Pie component of the SASA (PISA)	40.962
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1754.96
Number of hydrogen bond donors (donorHB)	0
Number of hydrogen bond acceptors (accptHB)	8.75
Free energy of solvation of dipole (dip^2/V)	0.016694
Index of cohesive interaction in solids (ACxDN^.5/SA)	0
Globularity descriptor (glob)	0.814465
Predicted polarizability in cubic angstroms (QPpolrz)	59.976
Predicted hexadecane/gas partition coefficient (QPlogPC16)	15.621
Predicted octanol/gas partition coefficient (QPlogPoct)	25.007
Predicted water/gas partition coefficient (QPlogPw)	10.163
Predicted octanol/water partition coefficient (QPlogPo/w)	5.502
Predicted aqueous solubility (QPlogS)	-6.867
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.639
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.729
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	385.679
Predicted brain/blood partition coefficient (QPlogBB)	-1.352
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	176.648
Predicted skin permeability, log Kp (QPlogKp)	-3.443
PM3 calculated ionization potential (IP(ev))	9.258
PM3 calculated electron affinity (EA(eV))	0.852
Number of likely metabolic reactions (#metab)	7
Prediction of binding to human serum albumin (QPlogKhsa)	1.075
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	79.535
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)	125.711
Number of nitrogen and oxygen atoms (#NandO)	9
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
P11926	ODC1	Ornithine decarboxylase	T60366	SEA
O15111	CHUK	Inhibitor of NF-kappa-B kinase (IKK)	T78429	SwissTargetPrediction
P10599	TXN	Thioredoxin	T85616	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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