Compound ID	CDAMM01123
Common name	3-Hydroxyechinenone
IUPAC name	6-hydroxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
Molecular formula	C₄₀H₅₄O₂

Experimental data

Retention time	21.92
Adduct	[M+H]+
Actual mz	567.427
Theoretical mz	567.419
Error	14.32
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.8948

Identifiers and class information

Inchi key	DFNMSBYEEKBETA-GVVOHZSFNA-N
Smiles	O=C1C(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C)CCCC2(C)C)C)C)C)C)C(C)(C)CC1O)C
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids

Plant source

Cinnamomum verum J. Presl

Cinnamomum tamala (Buch.-Ham.) T.Nees & C.H.Eberm.

External sources

HMDB ID
KNApSAcK ID	C00022977
FooDB ID
DrugBank ID
ChEBI ID	CHEBI:80215
Pubchem Compound ID	25202639
PlantCyc ID	CPD-7860
UNPD ID	UNPD111778
Coconut ID	CNP0179566
LipidMAPS ID	LMPR01070097
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)	566.865
Computed dipole moment(dipole)	5.499
Total solvent accessible surface area (SASA)	1137.45
Hydrophobic component of SASA (FOSA)	909.426
Hydrophilic component of SASA (FISA)	89.069
Pie component of the SASA (PISA)	138.957
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	2108.86
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3.7
Free energy of solvation of dipole (dip^2/V)	0.0143375
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0032529
Globularity descriptor (glob)	0.699194
Predicted polarizability in cubic angstroms (QPpolrz)	66.728
Predicted hexadecane/gas partition coefficient (QPlogPC16)	20.754
Predicted octanol/gas partition coefficient (QPlogPoct)	24.9
Predicted water/gas partition coefficient (QPlogPw)	4.705
Predicted octanol/water partition coefficient (QPlogPo/w)	10.642
Predicted aqueous solubility (QPlogS)	-12.502
Conformation-independent predicted aqueous solubility (CIQPlogS)	-9.615
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-7.062
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	1416.64
Predicted brain/blood partition coefficient (QPlogBB)	-1.856
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	720.848
Predicted skin permeability, log Kp (QPlogKp)	-0.751
PM3 calculated ionization potential (IP(ev))	8.034
PM3 calculated electron affinity (EA(eV))	1.042
Number of likely metabolic reactions (#metab)	8
Prediction of binding to human serum albumin (QPlogKhsa)	2.857
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)	48.779
Number of nitrogen and oxygen atoms (#NandO)	2
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	2
Number of violations of Jorgensenâ€™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
P10276	RARA	Retinoic acid receptor alpha	T94085	SEA
O43174	CYP26A1	Cytochrome P450 26A1	T84634	SEA
P19793	RXRA	Retinoid X receptor alpha (by homology)	T13726	SEA
P02753	RBP4	Plasma retinol-binding protein	T55703	SEA
P35398	RORA	Nuclear receptor ROR-alpha	T43206	SEA
P28702	RXRB	Retinoid X receptor beta	T60077	SEA
P13631	RARG	Retinoic acid receptor gamma	T82146	SEA
P48443	RXRG	Retinoid X receptor gamma	T46456	SEA
P10826	RARB	Retinoic acid receptor beta	T61657	SEA
Q92753	RORB	Nuclear receptor ROR-beta	T48812	SEA
Q9UJM8	HAO1	Hydroxyacid oxidase 1	T63170	SEA

Target associated diseases

TTD_ID	Disease_ID	Disease name	ICD_11	Uniprot ID	Gene names
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
T13726	DI0225	Kaposi sarcoma	[ICD-11: 2B57]	P19793	RXRA
T13726	DI0283	Mycosis fungoides	[ICD-11: 2B01]	P19793	RXRA
T55703	DI0212	Inherited retinal dystrophy	[ICD-11: 9B70]	P02753	RBP4
T43206	DI0235	Liver cancer	[ICD-11: 2C12]	P35398	RORA
T43206	DI0417	Type 2 diabetes mellitus	[ICD-11: 5A11]	P35398	RORA
T60077	DI0225	Kaposi sarcoma	[ICD-11: 2B57]	P28702	RXRB
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
T46456	DI0225	Kaposi sarcoma	[ICD-11: 2B57]	P48443	RXRG
T46456	DI0232	Light sensitivity impairment	[ICD-11: 9D45]	P48443	RXRG
T61657	DI0225	Kaposi sarcoma	[ICD-11: 2B57]	P10826	RARB
T63170	DI0201	Inborn carbohydrate metabolism error	[ICD-11: 5C51]	Q9UJM8	HAO1