Eiseniaiodide B

Details

• Internal ID: c9754692-8b66-4211-927d-536839a335c0
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (1R,2S,12Z,14S,15R,16R)-2-ethyl-15-hydroxy-16-iodo-3-oxabicyclo[12.3.0]heptadec-12-en-4-one
• SMILES (Canonical): CCC1C2CC(C(C2C=CCCCCCCCC(=O)O1)O)I
• SMILES (Isomeric): CC[C@H]1[C@@H]2C[C@H]([C@@H]([C@H]2/C=C\CCCCCCCC(=O)O1)O)I
• InChI: InChI=1S/C18H29IO3/c1-2-16-14-12-15(19)18(21)13(14)10-8-6-4-3-5-7-9-11-17(20)22-16/h8,10,13-16,18,21H,2-7,9,11-12H2,1H3/b10-8-/t13-,14+,15+,16-,18+/m0/s1
• InChI Key: XTORBLOSTOUDGB-RAETWKFMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₉IO₃
• Molecular Weight: 420.30 g/mol
• Exact Mass: 420.11614 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 4.41
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• CHEMBL467616

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9873	98.73%
Caco-2	-	0.5630	56.30%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5025	50.25%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.8571	85.71%
OATP1B3 inhibitior	+	0.9454	94.54%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.5820	58.20%
P-glycoprotein inhibitior	-	0.8166	81.66%
P-glycoprotein substrate	-	0.8143	81.43%
CYP3A4 substrate	+	0.5315	53.15%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8470	84.70%
CYP3A4 inhibition	-	0.8056	80.56%
CYP2C9 inhibition	-	0.8022	80.22%
CYP2C19 inhibition	-	0.7509	75.09%
CYP2D6 inhibition	-	0.9290	92.90%
CYP1A2 inhibition	-	0.7492	74.92%
CYP2C8 inhibition	-	0.8492	84.92%
CYP inhibitory promiscuity	-	0.8888	88.88%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9095	90.95%
Carcinogenicity (trinary)	Non-required	0.5082	50.82%
Eye corrosion	-	0.9606	96.06%
Eye irritation	-	0.9790	97.90%
Skin irritation	-	0.6967	69.67%
Skin corrosion	-	0.9151	91.51%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7721	77.21%
Micronuclear	-	0.8426	84.26%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.6546	65.46%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8976	89.76%
Acute Oral Toxicity (c)	III	0.5882	58.82%
Estrogen receptor binding	+	0.7275	72.75%
Androgen receptor binding	-	0.7611	76.11%
Thyroid receptor binding	-	0.5179	51.79%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.7804	78.04%
PPAR gamma	+	0.5513	55.13%
Honey bee toxicity	-	0.8459	84.59%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9572	95.72%

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	96.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.78%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.71%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.72%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.40%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.58%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.71%	89.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.08%	96.38%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.12%	90.08%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.96%	92.62%
CHEMBL226	P30542	Adenosine A1 receptor	81.81%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.49%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11452880
• LOTUS: LTS0256312
• wikiData: Q105341744