Compound ID	CDAMM01296
Common name	3-Hydroxy-10\'-apo-b,y-carotenal
IUPAC name	15-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal
Molecular formula	C₂₇H₃₆O₂

Experimental data

Retention time	14.75
Adduct	[M+H]+
Actual mz	393.278
Theoretical mz	393.279
Error	2.23
Ionizaton mode	Positive
Instrument type	LC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score	6.9794

Identifiers and class information

Inchi key	HQPQTQQUHPFUOA-JNOJMRGUNA-N
Smiles	O=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CC(O)CC1(C)C)C)C)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	HMDB0039019
KNApSAcK ID	C00022185
FooDB ID	FDB001758
DrugBank ID
ChEBI ID
Pubchem Compound ID	155908458
PlantCyc ID
UNPD ID	UNPD3234
Coconut ID	CNP0244029
LipidMAPS ID
NANPDB ID

Pharmacokinetic properties

Number of descriptor values(#stars)	3
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)	16
Number of reactive functional groups (#rtvFG)	1
Predicted central nervous system activity (CNS)	-2
Molecular weight (mol_MW)	392.58
Computed dipole moment(dipole)	4.085
Total solvent accessible surface area (SASA)	850.895
Hydrophobic component of SASA (FOSA)	598.775
Hydrophilic component of SASA (FISA)	134.017
Pie component of the SASA (PISA)	118.103
Weakly polar component of the SASA (WPSA)	0
Total solvent accesible volume (volume)	1511.22
Number of hydrogen bond donors (donorHB)	1
Number of hydrogen bond acceptors (accptHB)	3.7
Free energy of solvation of dipole (dip^2/V)	0.0110398
Index of cohesive interaction in solids (ACxDN^.5/SA)	0.0043484
Globularity descriptor (glob)	0.748469
Predicted polarizability in cubic angstroms (QPpolrz)	45.179
Predicted hexadecane/gas partition coefficient (QPlogPC16)	14.633
Predicted octanol/gas partition coefficient (QPlogPoct)	17.766
Predicted water/gas partition coefficient (QPlogPw)	5.061
Predicted octanol/water partition coefficient (QPlogPo/w)	6.456
Predicted aqueous solubility (QPlogS)	-7.833
Conformation-independent predicted aqueous solubility (CIQPlogS)	-5.82
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)	-6.165
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)	530.906
Predicted brain/blood partition coefficient (QPlogBB)	-1.996
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)	249.532
Predicted skin permeability, log Kp (QPlogKp)	-2.037
PM3 calculated ionization potential (IP(ev))	8.369
PM3 calculated electron affinity (EA(eV))	1.242
Number of likely metabolic reactions (#metab)	6
Prediction of binding to human serum albumin (QPlogKhsa)	1.34
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)	60.869
Number of nitrogen and oxygen atoms (#NandO)	2
Number of violations of Lipinskiâ€™s rule of five (RuleOfFive)	1
Number of violations of Jorgensenâ€™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
P10276	RARA	Retinoic acid receptor alpha	T94085	SEA
O43174	CYP26A1	Cytochrome P450 26A1	T84634	SEA
P02753	RBP4	Plasma retinol-binding protein	T55703	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

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
T55703	DI0212	Inherited retinal dystrophy	[ICD-11: 9B70]	P02753	RBP4
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