Compound ID	CDAMM00880
Common name	Phenicoxanthin
IUPAC name	6-hydroxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
Molecular formula	C₄₀H₅₂O₃

Experimental data

Retention time	13.97
Adduct	[M+Na]+
Actual mz	603.378
Theoretical mz	603.381
Error	4.67
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	7.5277

Identifiers and class information

Inchi key	OOUTWVMJGMVRQF-ROKXECAJNA-N
Smiles	O=C1C(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C(=O)C(O)CC2(C)C)C)C)C)C)C)C(C)(C)CC1)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

External sources

HMDB ID
KNApSAcK ID	C00000929
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:80216
Pubchem Compound ID	25203867
PlantCyc ID	CPD-7849
UNPD ID	UNPD147570
Coconut ID	CNP0258225
LipidMAPS ID	LMPR01070096
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)	0
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	580.849
Computed dipole moment(dipole)	4.069
Total solvent accessible surface area (SASA)	1138.67
Hydrophobic component of SASA (FOSA)	867.998
Hydrophilic component of SASA (FISA)	134.722
Pie component of the SASA (PISA)	135.948
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2114.25
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	5.7
Free energy of solvation of dipole (dip^2/V)	0.0078303
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0050059
Globularity descriptor (glob)	0.699635
Predicted polarizability in cubic angstroms (QPpolrz)	66.914
Predicted hexadecane/gas partition coefficient (QPlogPC16)	21.094
Predicted octanol/gas partition coefficient (QPlogPoct)	26.183
Predicted water/gas partition coefficient (QPlogPw)	6.968
Predicted octanol/water partition coefficient (QPlogPo/w)	9.461
Predicted aqueous solubility (QPlogS)	-11.653
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.13
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.041
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	522.797
Predicted brain/blood partition coefficient (QPlogBB)	-2.477
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	245.415
Predicted skin permeability, log Kp (QPlogKp)	-1.603
PM3 calculated ionization potential (IP(ev))	8.152
PM3 calculated electron affinity (EA(eV))	1.135
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	2.414
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)	76.516
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
P08235	NR3C2	Mineralocorticoid receptor	T72168	SwissTargetPrediction
P06401	PGR	Progesterone receptor	T22939	SwissTargetPrediction
P10276	RARA	Retinoic acid receptor alpha	T94085	SEA
O43174	CYP26A1	Cytochrome P450 26A1	T84634	SEA
P02753	RBP4	Plasma retinol-binding protein	T55703	SEA
P13631	RARG	Retinoic acid receptor gamma	T82146	SEA
P10826	RARB	Retinoic acid receptor beta	T61657	SEA
Q92753	RORB	Nuclear receptor ROR-beta	T48812	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
T72168	DI0018	Adrenocortical insufficiency	[ICD-11: 5A74]	P08235	NR3C2
T72168	DI0083	Chronic kidney disease	[ICD-11: GB61]	P08235	NR3C2
T72168	DI0100	Contraceptive management	[ICD-11: QA21]	P08235	NR3C2
T72168	DI0175	Heart failure	[ICD-11: BD10-BD1Z]	P08235	NR3C2
T72168	DI0190	Hypertension	[ICD-11: BA00-BA04]	P08235	NR3C2
T72168	DI0194	Hypo-osmolality/hyponatraemia	[ICD-11: 5C72]	P08235	NR3C2
T22939	DI0062	Breast cancer	[ICD-11: 2C60-2C6Y]	P06401	PGR
T22939	DI0100	Contraceptive management	[ICD-11: QA21]	P06401	PGR
T22939	DI0255	Menstrual cycle bleeding disorder	[ICD-11: GA20]	P06401	PGR
T22939	DI0344	Preterm labour/delivery	[ICD-11: JB00]	P06401	PGR
T22939	DI0391	Solid tumour/cancer	[ICD-11: 2A00-2F9Z]	P06401	PGR
T94085	DI0025	Alzheimer disease	[ICD-11: 8A20]	P10276	RARA
T94085	DI0251	Mature T-cell lymphoma	[ICD-11: 2A90]	P10276	RARA
T84634	DI0314	Oesophagitis	[ICD-11: DA24]	O43174	CYP26A1
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
T61657	DI0225	Kaposi sarcoma	[ICD-11: 2B57]	P10826	RARB