Isomytiloxanthin

Details

• Internal ID: 1907a3e0-9a1f-4a63-a177-92db51260cc4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4R,5R)-4-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,3,5-trimethylcyclohexan-1-one
• SMILES (Canonical): CC1CC(=O)CC(C1(CC(=O)C(=CC=CC(=CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O)C)C)C)O)(C)C
• SMILES (Isomeric): C[C@@H]1CC(=O)CC([C@]1(CC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C[C@H](CC2(C)C)O)C)/C)/C)O)(C)C
• InChI: InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-20,33-34,41,44H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34-,40-/m1/s1
• InChI Key: BNDHJHDWBOVXQE-BDOHRGHCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₄O₄
• Molecular Weight: 598.90 g/mol
• Exact Mass: 598.40221020 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 9.20
• Atomic LogP (AlogP): 8.66
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

• 50906-60-0

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	-	0.8194	81.94%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8419	84.19%
OATP2B1 inhibitior	+	0.7136	71.36%
OATP1B1 inhibitior	+	0.8480	84.80%
OATP1B3 inhibitior	+	0.9191	91.91%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9721	97.21%
P-glycoprotein inhibitior	+	0.7929	79.29%
P-glycoprotein substrate	+	0.5632	56.32%
CYP3A4 substrate	+	0.6776	67.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8892	88.92%
CYP3A4 inhibition	-	0.6765	67.65%
CYP2C9 inhibition	-	0.8313	83.13%
CYP2C19 inhibition	-	0.6229	62.29%
CYP2D6 inhibition	-	0.9362	93.62%
CYP1A2 inhibition	-	0.9495	94.95%
CYP2C8 inhibition	+	0.4447	44.47%
CYP inhibitory promiscuity	-	0.8702	87.02%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8041	80.41%
Carcinogenicity (trinary)	Non-required	0.6568	65.68%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9184	91.84%
Skin irritation	-	0.6913	69.13%
Skin corrosion	-	0.9657	96.57%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8183	81.83%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.5231	52.31%
skin sensitisation	+	0.5206	52.06%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5416	54.16%
Acute Oral Toxicity (c)	I	0.3708	37.08%
Estrogen receptor binding	+	0.8366	83.66%
Androgen receptor binding	+	0.6464	64.64%
Thyroid receptor binding	+	0.6799	67.99%
Glucocorticoid receptor binding	+	0.7768	77.68%
Aromatase binding	+	0.6178	61.78%
PPAR gamma	+	0.7535	75.35%
Honey bee toxicity	-	0.7481	74.81%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9968	99.68%

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	96.07%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.52%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.96%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.60%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.46%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.00%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.48%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.58%	94.45%
CHEMBL325	Q13547	Histone deacetylase 1	86.85%	95.92%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.69%	98.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.42%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.32%	91.07%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.90%	97.47%
CHEMBL1902	P62942	FK506-binding protein 1A	83.70%	97.05%
CHEMBL221	P23219	Cyclooxygenase-1	83.15%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.54%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.12%	96.95%

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: 23428074
• NPASS: NPC307792
• LOTUS: LTS0112578
• wikiData: Q104938730