Indoxamycin F

Details

• Internal ID: 9e25aa25-a621-4e6e-98a3-2f6f614fd793
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (E)-3-[(1R,3R,4R,7R,8S,9S,11S)-3-[(Z)-but-2-en-2-yl]-9-hydroxy-4,6,8,11-tetramethyl-10-methylidene-2-oxatricyclo[5.3.1.04,11]undec-5-en-8-yl]prop-2-enoic acid
• InChI: InChI=1S/C22H30O4/c1-8-12(2)18-21(6)11-13(3)16-20(5,10-9-15(23)24)17(25)14(4)19(26-18)22(16,21)7/h8-11,16-19,25H,4H2,1-3,5-7H3,(H,23,24)/b10-9+,12-8-/t16-,17-,18-,19+,20+,21+,22-/m1/s1
• InChI Key: KGHZJTNBQYMYSR-KIMKDBTQSA-N
• Popularity: 4 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: 3.10
• Atomic LogP (AlogP): 3.89
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9855	98.55%
Caco-2	-	0.5300	53.00%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5550	55.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8297	82.97%
OATP1B3 inhibitior	+	0.9224	92.24%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.4918	49.18%
P-glycoprotein inhibitior	-	0.6132	61.32%
P-glycoprotein substrate	-	0.7186	71.86%
CYP3A4 substrate	+	0.6140	61.40%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8954	89.54%
CYP3A4 inhibition	-	0.7798	77.98%
CYP2C9 inhibition	-	0.9180	91.80%
CYP2C19 inhibition	-	0.8971	89.71%
CYP2D6 inhibition	-	0.9628	96.28%
CYP1A2 inhibition	-	0.7212	72.12%
CYP2C8 inhibition	-	0.5984	59.84%
CYP inhibitory promiscuity	-	0.7271	72.71%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9125	91.25%
Carcinogenicity (trinary)	Non-required	0.3911	39.11%
Eye corrosion	-	0.9404	94.04%
Eye irritation	-	0.8988	89.88%
Skin irritation	+	0.5741	57.41%
Skin corrosion	-	0.9084	90.84%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6915	69.15%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.5840	58.40%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.4576	45.76%
Acute Oral Toxicity (c)	III	0.4334	43.34%
Estrogen receptor binding	+	0.8015	80.15%
Androgen receptor binding	+	0.6613	66.13%
Thyroid receptor binding	+	0.7082	70.82%
Glucocorticoid receptor binding	+	0.6798	67.98%
Aromatase binding	+	0.7188	71.88%
PPAR gamma	+	0.6989	69.89%
Honey bee toxicity	-	0.7913	79.13%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9595	95.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	96.48%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.95%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.67%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	90.84%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.88%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.84%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.17%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.73%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.49%	95.50%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.35%	94.80%
CHEMBL230	P35354	Cyclooxygenase-2	82.29%	89.63%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.26%	85.30%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.19%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	80.32%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101485069
• LOTUS: LTS0094339
• wikiData: Q75057122