Tolypocladone B

Details

• Internal ID: bbdee9f2-f17b-45d3-ba64-6af459fe0f7f
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (E)-3-(4-methoxy-6-oxopyran-2-yl)prop-2-enal
• InChI: InChI=1S/C9H8O4/c1-12-8-5-7(3-2-4-10)13-9(11)6-8/h2-6H,1H3/b3-2+
• InChI Key: QSHKTJIBMQTAFE-NSCUHMNNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₈O₄
• Molecular Weight: 180.16 g/mol
• Exact Mass: 180.04225873 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.86
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9791	97.91%
Caco-2	+	0.6475	64.75%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7915	79.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9012	90.12%
OATP1B3 inhibitior	+	0.9898	98.98%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8668	86.68%
P-glycoprotein inhibitior	-	0.9479	94.79%
P-glycoprotein substrate	-	0.9674	96.74%
CYP3A4 substrate	-	0.6089	60.89%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8756	87.56%
CYP3A4 inhibition	-	0.7648	76.48%
CYP2C9 inhibition	-	0.8269	82.69%
CYP2C19 inhibition	-	0.5259	52.59%
CYP2D6 inhibition	-	0.9468	94.68%
CYP1A2 inhibition	+	0.6286	62.86%
CYP2C8 inhibition	-	0.8814	88.14%
CYP inhibitory promiscuity	-	0.6984	69.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7999	79.99%
Carcinogenicity (trinary)	Non-required	0.4919	49.19%
Eye corrosion	+	0.4921	49.21%
Eye irritation	+	0.9811	98.11%
Skin irritation	+	0.5413	54.13%
Skin corrosion	-	0.9029	90.29%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7548	75.48%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.9042	90.42%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.5625	56.25%
Acute Oral Toxicity (c)	III	0.7554	75.54%
Estrogen receptor binding	-	0.6218	62.18%
Androgen receptor binding	+	0.5310	53.10%
Thyroid receptor binding	-	0.7723	77.23%
Glucocorticoid receptor binding	-	0.7540	75.40%
Aromatase binding	-	0.4939	49.39%
PPAR gamma	-	0.6051	60.51%
Honey bee toxicity	-	0.9099	90.99%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.8223	82.23%

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	96.28%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.71%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.99%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.06%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.97%	94.73%
CHEMBL4208	P20618	Proteasome component C5	84.04%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.43%	94.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.98%	93.40%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.88%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591340
• LOTUS: LTS0078190
• wikiData: Q105227004