9-Deoxygelsemide

Details

• Internal ID: e3748d96-888b-4891-ae99-265f864b25e8
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: (4R,5S,6R,7R,11S)-5-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
• InChI: InChI=1S/C10H12O4/c1-4-5-2-13-3-6-7(5)9(8(4)11)14-10(6)12/h3-5,7-9,11H,2H2,1H3/t4-,5-,7+,8+,9-/m1/s1
• InChI Key: DHGUGNRVBRZGHD-JDAIJKHESA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₄
• Molecular Weight: 196.20 g/mol
• Exact Mass: 196.07355886 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.07
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9854	98.54%
Caco-2	-	0.5954	59.54%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7344	73.44%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.9045	90.45%
OATP1B3 inhibitior	+	0.9716	97.16%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9340	93.40%
P-glycoprotein inhibitior	-	0.9440	94.40%
P-glycoprotein substrate	-	0.8362	83.62%
CYP3A4 substrate	-	0.5278	52.78%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8482	84.82%
CYP3A4 inhibition	-	0.9207	92.07%
CYP2C9 inhibition	-	0.8237	82.37%
CYP2C19 inhibition	-	0.8053	80.53%
CYP2D6 inhibition	-	0.8797	87.97%
CYP1A2 inhibition	+	0.5403	54.03%
CYP2C8 inhibition	-	0.9581	95.81%
CYP inhibitory promiscuity	-	0.8017	80.17%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6092	60.92%
Eye corrosion	-	0.9477	94.77%
Eye irritation	-	0.6322	63.22%
Skin irritation	-	0.5301	53.01%
Skin corrosion	-	0.9020	90.20%
Ames mutagenesis	-	0.5937	59.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7531	75.31%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.5570	55.70%
skin sensitisation	-	0.8216	82.16%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.5935	59.35%
Acute Oral Toxicity (c)	I	0.4852	48.52%
Estrogen receptor binding	-	0.6463	64.63%
Androgen receptor binding	-	0.6579	65.79%
Thyroid receptor binding	-	0.7175	71.75%
Glucocorticoid receptor binding	-	0.7231	72.31%
Aromatase binding	-	0.8749	87.49%
PPAR gamma	-	0.7856	78.56%
Honey bee toxicity	-	0.8945	89.45%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8412	84.12%

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	93.47%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.30%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.62%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.57%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.90%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.40%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.27%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	80.42%	91.49%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.38%	94.80%

Plants that contains it

• Gelsemium elegans

Cross-Links

• PubChem: 46176622
• LOTUS: LTS0249945
• wikiData: Q104980037