Indoxamycin D

Details

• Internal ID: e80f61b5-2cea-48f4-b4d9-8e917017bdc2
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: (E)-3-[(1S,3S,4R,7R,8R,11S)-3-[(Z)-1-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/c1-7-15(12-23)19-21(5)11-13(2)17-20(4,9-8-16(24)25)10-14(3)18(26-19)22(17,21)6/h7-11,17-19,23H,12H2,1-6H3,(H,24,25)/b9-8+,15-7-/t17-,18+,19-,20-,21+,22-/m1/s1
• InChI Key: TUUPJUMTPYTGPG-WMDVRRGISA-N
• Popularity: 3 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	+	0.9853	98.53%
Caco-2	+	0.5976	59.76%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5544	55.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8479	84.79%
OATP1B3 inhibitior	+	0.9232	92.32%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8318	83.18%
P-glycoprotein inhibitior	-	0.6145	61.45%
P-glycoprotein substrate	-	0.6720	67.20%
CYP3A4 substrate	+	0.5952	59.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9016	90.16%
CYP3A4 inhibition	-	0.8528	85.28%
CYP2C9 inhibition	-	0.8514	85.14%
CYP2C19 inhibition	-	0.8350	83.50%
CYP2D6 inhibition	-	0.9550	95.50%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.4758	47.58%
CYP inhibitory promiscuity	-	0.5681	56.81%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5503	55.03%
Eye corrosion	-	0.9768	97.68%
Eye irritation	-	0.9254	92.54%
Skin irritation	-	0.5693	56.93%
Skin corrosion	-	0.9325	93.25%
Ames mutagenesis	-	0.5808	58.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.3737	37.37%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.6691	66.91%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.4657	46.57%
Acute Oral Toxicity (c)	III	0.5478	54.78%
Estrogen receptor binding	+	0.8409	84.09%
Androgen receptor binding	+	0.6002	60.02%
Thyroid receptor binding	+	0.6344	63.44%
Glucocorticoid receptor binding	+	0.7955	79.55%
Aromatase binding	+	0.7692	76.92%
PPAR gamma	+	0.6868	68.68%
Honey bee toxicity	-	0.8820	88.20%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9100	91.00%

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	94.17%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.41%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.30%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.87%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.18%	89.00%
CHEMBL5028	O14672	ADAM10	80.57%	97.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.56%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.54%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101485067
• LOTUS: LTS0041802
• wikiData: Q77373412