Eurotiumin A

Details

• Internal ID: 9a370aba-a4c8-4027-9aca-e8c41c85ce25
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
• IUPAC Name: (1S,4S,7S,9R)-9-hydroxy-4-methyl-1-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
• SMILES (Canonical): CC1C(=O)N2C(CC3(C2(NC4=CC=CC=C43)C(C)(C)C=C)O)C(=O)N1
• SMILES (Isomeric): C[C@H]1C(=O)N2[C@@H](C[C@@]3([C@]2(NC4=CC=CC=C43)C(C)(C)C=C)O)C(=O)N1
• InChI: InChI=1S/C19H23N3O3/c1-5-17(3,4)19-18(25,12-8-6-7-9-13(12)21-19)10-14-15(23)20-11(2)16(24)22(14)19/h5-9,11,14,21,25H,1,10H2,2-4H3,(H,20,23)/t11-,14-,18+,19-/m0/s1
• InChI Key: LNQGVLLVNIPEPY-QAPVNSNLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₃N₃O₃
• Molecular Weight: 341.40 g/mol
• Exact Mass: 341.17394160 g/mol
• Topological Polar Surface Area (TPSA): 81.70 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.33
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9514	95.14%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6008	60.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8782	87.82%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8714	87.14%
BSEP inhibitior	-	0.4945	49.45%
P-glycoprotein inhibitior	-	0.8809	88.09%
P-glycoprotein substrate	-	0.6323	63.23%
CYP3A4 substrate	+	0.6126	61.26%
CYP2C9 substrate	-	0.8095	80.95%
CYP2D6 substrate	-	0.8385	83.85%
CYP3A4 inhibition	-	0.7966	79.66%
CYP2C9 inhibition	-	0.6635	66.35%
CYP2C19 inhibition	-	0.6497	64.97%
CYP2D6 inhibition	-	0.8258	82.58%
CYP1A2 inhibition	-	0.7749	77.49%
CYP2C8 inhibition	-	0.7256	72.56%
CYP inhibitory promiscuity	-	0.6653	66.53%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5315	53.15%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.9825	98.25%
Skin irritation	-	0.7964	79.64%
Skin corrosion	-	0.9286	92.86%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4239	42.39%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.5584	55.84%
skin sensitisation	-	0.8486	84.86%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	+	0.5593	55.93%
Acute Oral Toxicity (c)	III	0.5604	56.04%
Estrogen receptor binding	+	0.6765	67.65%
Androgen receptor binding	+	0.7161	71.61%
Thyroid receptor binding	+	0.5972	59.72%
Glucocorticoid receptor binding	+	0.6042	60.42%
Aromatase binding	+	0.5624	56.24%
PPAR gamma	+	0.7597	75.97%
Honey bee toxicity	-	0.8571	85.71%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.7558	75.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.68%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.52%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.41%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.30%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.09%	82.69%
CHEMBL1902	P62942	FK506-binding protein 1A	90.28%	97.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.80%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.26%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.33%	97.09%
CHEMBL4208	P20618	Proteasome component C5	85.34%	90.00%
CHEMBL3524	P56524	Histone deacetylase 4	84.49%	92.97%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.04%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.93%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590601
• LOTUS: LTS0207936
• wikiData: Q105154436