Compound ID	CDAMM02037
Common name	Pulcherrimin C
IUPAC name	5,6-dibenzoyloxy-4a-hydroxy-4,7,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylic acid
Molecular formula	C₃₄H₃₆O₈

Experimental data

Retention time	6.75
Adduct	[M+H]+
Actual mz	573.25
Theoretical mz	573.248
Error	2.31
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.3587

Identifiers and class information

Inchi key	NBIZLELOKAWPIH-HFGZQEDANA-N
Smiles	O=C(OC1C(OC(=O)C=2C=CC=CC2)C3(O)C(C(=O)O)(C)CCCC3(C)C4CC=5OC=CC5C(C)C14)C=6C=CC=CC6
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Curcuma oligantha Trimen

Convolvulus prostratus Forssk.

External sources

HMDB ID
KNApSAcK ID	C00048515
FooDB ID
DrugBank ID
ChEBI ID
Pubchem Compound ID	85236865
PlantCyc ID
UNPD ID	UNPD34359
Coconut ID	CNP0322913
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)	1
Number of non-conjugated amide groups (#amide)	0
Number of rotatable bonds (#rotor)	6
Number of reactive functional groups (#rtvFG)	2
Predicted central nervous system activity (CNS)	-1
Molecular weight (mol_MW)	572.654
Computed dipole moment(dipole)	7.314
Total solvent accessible surface area (SASA)	788.738
Hydrophobic component of SASA (FOSA)	265.557
Hydrophilic component of SASA (FISA)	90.958
Pie component of the SASA (PISA)	432.223
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1600.34
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	6.25
Free energy of solvation of dipole (dip^2/V)	0.033426
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0079241
Globularity descriptor (glob)	0.838894
Predicted polarizability in cubic angstroms (QPpolrz)	58.167
Predicted hexadecane/gas partition coefficient (QPlogPC16)	16.78
Predicted octanol/gas partition coefficient (QPlogPoct)	25.128
Predicted water/gas partition coefficient (QPlogPw)	11.473
Predicted octanol/water partition coefficient (QPlogPo/w)	7.136
Predicted aqueous solubility (QPlogS)	-7.305
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.358
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-4.393
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	344.304
Predicted brain/blood partition coefficient (QPlogBB)	-0.66
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	198.736
Predicted skin permeability, log Kp (QPlogKp)	-1.097
PM3 calculated ionization potential (IP(ev))	8.988
PM3 calculated electron affinity (EA(eV))	0.504
Number of likely metabolic reactions (#metab)	4
Prediction of binding to human serum albumin (QPlogKhsa)	1.335
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	88.217
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)	116.897
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)	1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID	Gene name	Target name	TTD_ID	Prediction source
P08183	ABCB1	P-glycoprotein 1	T25258	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T25258	DI0238	Lung cancer	[ICD-11: 2C25]	P08183	ABCB1