Compound ID	CDAMM00450
Common name	3,6-Epoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5,5',6'-tetrol
IUPAC name	1-[18-(2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
Molecular formula	C₄₀H₅₈O₅

Experimental data

Retention time	12.73
Adduct	[M+H]+
Actual mz	619.438
Theoretical mz	619.435
Error	3.91
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.2945

Identifiers and class information

Inchi key	VIOJJXRZEGPFSJ-DKLMTRRANA-N
Smiles	OC1CC(O)(C)C(O)(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC23OC(CC2(O)C)CC3(C)C)C)C)C)C)C(C)(C)C1
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Centella asiatica (L.) Urban

External sources

HMDB ID	HMDB0029654
KNApSAcK ID
FooDB ID	FDB000828
DrugBank ID
ChEBI ID
Pubchem Compound ID	162988946
PlantCyc ID
UNPD ID	UNPD176787
Coconut ID	CNP0261804
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	10
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)	21
Number of reactive functional groups (#rtvFG)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	618.895
Computed dipole moment(dipole)	4.96
Total solvent accessible surface area (SASA)	1140.93
Hydrophobic component of SASA (FOSA)	911.406
Hydrophilic component of SASA (FISA)	98.358
Pie component of the SASA (PISA)	131.169
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2144.71
Number of hydrogen bond donors (donorHB)	4
Number of hydrogen bond acceptors (accptHB)	4.7
Free energy of solvation of dipole (dip^2/V)	0.0114703
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0082389
Globularity descriptor (glob)	0.704938
Predicted polarizability in cubic angstroms (QPpolrz)	67.446
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.649
Predicted octanol/gas partition coefficient (QPlogPoct)	30.074
Predicted water/gas partition coefficient (QPlogPw)	9.882
Predicted octanol/water partition coefficient (QPlogPo/w)	9.637
Predicted aqueous solubility (QPlogS)	-11.175
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.586
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.932
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1156.58
Predicted brain/blood partition coefficient (QPlogBB)	-2.022
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	578.941
Predicted skin permeability, log Kp (QPlogKp)	-0.854
PM3 calculated ionization potential (IP(ev))	8.007
PM3 calculated electron affinity (EA(eV))	0.961
Number of likely metabolic reactions (#metab)	9
Prediction of binding to human serum albumin (QPlogKhsa)	2.313
Predicted qualitative human oral absorption (HumanOralAbsorption)	1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)	100
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)	75.617
Number of nitrogen and oxygen atoms (#NandO)	5
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
Q9NS86	LANCL2	LanC-like protein 2	T63207	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T63207	DI0366	Rheumatoid arthritis	[ICD-11: FA20]	Q9NS86	LANCL2
T63207	DI0419	Ulcerative colitis	[ICD-11: DD71]	Q9NS86	LANCL2