Indoxamycin E

Details

• Internal ID: 06cded19-1af5-4724-bcbc-2e4003002d8e
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: (E)-3-[(1S,3R,4R,7R,8R,11S)-3-[(Z)-4-hydroxybut-2-en-2-yl]-4,6,8,10,11-pentamethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-dien-8-yl]prop-2-enoic acid
• InChI: InChI=1S/C22H30O4/c1-13(8-10-23)18-21(5)12-14(2)17-20(4,9-7-16(24)25)11-15(3)19(26-18)22(17,21)6/h7-9,11-12,17-19,23H,10H2,1-6H3,(H,24,25)/b9-7+,13-8-/t17-,18-,19+,20-,21+,22-/m1/s1
• InChI Key: HCHYEJZGKDRAGI-AVLGNFFCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₄
• Molecular Weight: 358.50 g/mol
• Exact Mass: 358.21440943 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.89
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	+	0.5683	56.83%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6177	61.77%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.8579	85.79%
OATP1B3 inhibitior	+	0.9274	92.74%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7018	70.18%
P-glycoprotein inhibitior	-	0.6518	65.18%
P-glycoprotein substrate	-	0.6677	66.77%
CYP3A4 substrate	+	0.5968	59.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9016	90.16%
CYP3A4 inhibition	-	0.8133	81.33%
CYP2C9 inhibition	-	0.8496	84.96%
CYP2C19 inhibition	-	0.8316	83.16%
CYP2D6 inhibition	-	0.9379	93.79%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.4542	45.42%
CYP inhibitory promiscuity	+	0.5053	50.53%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8117	81.17%
Carcinogenicity (trinary)	Non-required	0.5888	58.88%
Eye corrosion	-	0.9716	97.16%
Eye irritation	-	0.9186	91.86%
Skin irritation	-	0.5566	55.66%
Skin corrosion	-	0.9243	92.43%
Ames mutagenesis	-	0.5654	56.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7242	72.42%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.6358	63.58%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.4868	48.68%
Acute Oral Toxicity (c)	III	0.6125	61.25%
Estrogen receptor binding	+	0.8612	86.12%
Androgen receptor binding	+	0.5872	58.72%
Thyroid receptor binding	+	0.6691	66.91%
Glucocorticoid receptor binding	+	0.7875	78.75%
Aromatase binding	+	0.8145	81.45%
PPAR gamma	+	0.7845	78.45%
Honey bee toxicity	-	0.8715	87.15%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9123	91.23%

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	93.17%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.70%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.98%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.74%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.35%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.08%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.04%	91.11%
CHEMBL5028	O14672	ADAM10	80.66%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.64%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	80.05%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101485068
• LOTUS: LTS0087095
• wikiData: Q105025693