19'-Hexanoyloxyisomytiloxanthin

Details

• Internal ID: e6daa150-ca1a-4627-9e41-23b94f4ce5ff
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(2Z,4E,6E,8E,10E,12E,14E)-2-[2-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]ethynyl]-17-[(1R,6R)-1-hydroxy-2,2,6-trimethyl-4-oxocyclohexyl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenyl] hexanoate
• SMILES (Canonical): CCCCCC(=O)OCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC1(C(CC(=O)CC1(C)C)C)O)C)C#CC2=C(CC(CC2(C)C)O)C
• SMILES (Isomeric): CCCCCC(=O)OC/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]1([C@@H](CC(=O)CC1(C)C)C)O)\C)/C#CC2=C(C[C@H](CC2(C)C)O)C
• InChI: InChI=1S/C46H64O6/c1-11-12-13-24-43(50)52-32-38(25-26-41-36(5)27-39(47)29-44(41,7)8)23-17-21-34(3)19-15-14-18-33(2)20-16-22-35(4)42(49)31-46(51)37(6)28-40(48)30-45(46,9)10/h14-23,37,39,47,51H,11-13,24,27-32H2,1-10H3/b15-14+,20-16+,21-17+,33-18+,34-19+,35-22+,38-23-/t37-,39-,46-/m1/s1
• InChI Key: LIBOJHYHDLWKKI-XFTVYCRLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₆₄O₆
• Molecular Weight: 713.00 g/mol
• Exact Mass: 712.47028976 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 10.40
• Atomic LogP (AlogP): 9.76
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	-	0.8416	84.16%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.9110	91.10%
OATP2B1 inhibitior	+	0.5734	57.34%
OATP1B1 inhibitior	+	0.8268	82.68%
OATP1B3 inhibitior	+	0.9252	92.52%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6933	69.33%
BSEP inhibitior	+	0.9910	99.10%
P-glycoprotein inhibitior	+	0.8060	80.60%
P-glycoprotein substrate	+	0.6830	68.30%
CYP3A4 substrate	+	0.7118	71.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9056	90.56%
CYP3A4 inhibition	-	0.6106	61.06%
CYP2C9 inhibition	-	0.6949	69.49%
CYP2C19 inhibition	-	0.7727	77.27%
CYP2D6 inhibition	-	0.9087	90.87%
CYP1A2 inhibition	-	0.9049	90.49%
CYP2C8 inhibition	+	0.6891	68.91%
CYP inhibitory promiscuity	-	0.8335	83.35%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6637	66.37%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.9131	91.31%
Skin irritation	-	0.7048	70.48%
Skin corrosion	-	0.9738	97.38%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7625	76.25%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5931	59.31%
skin sensitisation	-	0.7574	75.74%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7392	73.92%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5470	54.70%
Acute Oral Toxicity (c)	III	0.3917	39.17%
Estrogen receptor binding	+	0.8546	85.46%
Androgen receptor binding	+	0.6890	68.90%
Thyroid receptor binding	+	0.6351	63.51%
Glucocorticoid receptor binding	+	0.7743	77.43%
Aromatase binding	+	0.6011	60.11%
PPAR gamma	+	0.7493	74.93%
Honey bee toxicity	-	0.7543	75.43%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6110	61.10%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.80%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	97.76%	89.63%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	97.44%	85.94%
CHEMBL2581	P07339	Cathepsin D	95.64%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.50%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.00%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.78%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.12%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.03%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.63%	99.23%
CHEMBL299	P17252	Protein kinase C alpha	90.39%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.99%	95.56%
CHEMBL325	Q13547	Histone deacetylase 1	88.60%	95.92%
CHEMBL2996	Q05655	Protein kinase C delta	88.20%	97.79%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.27%	91.24%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.09%	92.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.44%	96.95%
CHEMBL5255	O00206	Toll-like receptor 4	86.24%	92.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.22%	93.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.06%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.03%	91.71%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.95%	97.47%
CHEMBL221	P23219	Cyclooxygenase-1	84.74%	90.17%
CHEMBL1902	P62942	FK506-binding protein 1A	84.59%	97.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.64%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.54%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.28%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.09%	96.90%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.88%	96.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.14%	100.00%

Plants that contains it

• Achillea macrophylla
• Agave aurea
• Ageratina havanensis
• Ajuga spectabilis
• Alstroemeria revoluta
• Astragalus tragacantha
• Baphia nitida
• Chamaecyparis lawsoniana
• Corynanthe mayumbensis
• Crataegus viridis var. ovata
• Crinum erubescens
• Cylindrolobus foetidus
• Emilia sonchifolia
• Encephalartos altensteinii
• Euphorbia kamerunica
• Euphorbia marginata
• Excoecaria oppositifolia
• Gardenia collinsae
• Grindelia hirsutula
• Gymnosporia senegalensis
• Jungermannia hyalina
• Kobresia nepalensis
• Ligularia muliensis
• Marrubium alysson
• Melaleuca viminalis
• Melampodium americanum
• Neolitsea aciculata
• Neolitsea pulchella
• Nuphar lutea
• Pentzia incana
• Prangos pabularia
• Selliguea feei
• Shuteria vestita
• Simaba orinocensis
• Stevia chamaedrys
• Teucrium oxylepis
• Thelypteris triphylla
• Trifolium subterraneum
• Trillium camschatcense
• Ursinia abrotanifolia

Cross-Links

• PubChem: 16061209
• NPASS: NPC147092
• LOTUS: LTS0078970
• wikiData: Q104198857