Compound ID	CDAMM00841
Common name	Antheraxanthin A
IUPAC name	6-[18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
Molecular formula	C₄₀H₅₆O₃

Experimental data

Retention time	16.9
Adduct	[M+H]+
Actual mz	585.439
Theoretical mz	585.43
Error	15.07
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.3157

Identifiers and class information

Inchi key	OFNSUWBAQRCHAV-SPHDKFQHNA-N
Smiles	OC1CC(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC23OC3(C)CC(O)CC2(C)C)C)C)C)C)C(C)(C)C1)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

Convolvulus prostratus Forssk.

External sources

HMDB ID	HMDB0035831
KNApSAcK ID	C00003760
FooDB ID	FDB014193
DrugBank ID
ChEBI ID	CHEBI:27867
Pubchem Compound ID	3967541
PlantCyc ID	CPD1F-131
UNPD ID	UNPD116980
Coconut ID	CNP0212903
LipidMAPS ID	LMPR01070262
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	9
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)	20
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	584.881
Computed dipole moment(dipole)	3.136
Total solvent accessible surface area (SASA)	1145.22
Hydrophobic component of SASA (FOSA)	914.074
Hydrophilic component of SASA (FISA)	94.441
Pie component of the SASA (PISA)	136.705
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2128.11
Number of hydrogen bond donors (donorHB)	2
Number of hydrogen bond acceptors (accptHB)	5.4
Free energy of solvation of dipole (dip^2/V)	0.0046203
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0066684
Globularity descriptor (glob)	0.69867
Predicted polarizability in cubic angstroms (QPpolrz)	67.476
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.19
Predicted octanol/gas partition coefficient (QPlogPoct)	27.426
Predicted water/gas partition coefficient (QPlogPw)	7.884
Predicted octanol/water partition coefficient (QPlogPo/w)	9.752
Predicted aqueous solubility (QPlogS)	-11.699
Conformation-independent predicted aqueous solubility (CIQPlogS)	-8.849
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.06
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1259.85
Predicted brain/blood partition coefficient (QPlogBB)	-1.932
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	635.014
Predicted skin permeability, log Kp (QPlogKp)	-0.858
PM3 calculated ionization potential (IP(ev))	8.088
PM3 calculated electron affinity (EA(eV))	0.93
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	2.422
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)	55.258
Number of nitrogen and oxygen atoms (#NandO)	3
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
P02753	RBP4	Plasma retinol-binding protein	T55703	SEA
P13631	RARG	Retinoic acid receptor gamma	T82146	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T55703	DI0212	Inherited retinal dystrophy	[ICD-11: 9B70]	P02753	RBP4
T82146	DI0005	Acne vulgaris	[ICD-11: ED80]	P13631	RARG
T82146	DI0012	Acute myeloid leukaemia	[ICD-11: 2A60]	P13631	RARG
T82146	DI0225	Kaposi sarcoma	[ICD-11: 2B57]	P13631	RARG
T82146	DI0277	Muscle calcification/ossification	[ICD-11: FB31]	P13631	RARG
T82146	DI0351	Psoriasis	[ICD-11: EA90]	P13631	RARG