Tolypocladone A

Details

• Internal ID: 07648631-fb30-44ae-8c80-d932f166068c
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(E)-3,4-dihydroxypent-1-enyl]-4-methoxypyran-2-one
• SMILES (Canonical): CC(C(C=CC1=CC(=CC(=O)O1)OC)O)O
• SMILES (Isomeric): CC(C(/C=C/C1=CC(=CC(=O)O1)OC)O)O
• InChI: InChI=1S/C11H14O5/c1-7(12)10(13)4-3-8-5-9(15-2)6-11(14)16-8/h3-7,10,12-13H,1-2H3/b4-3+
• InChI Key: RYVWLCXNTHEJGR-ONEGZZNKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₅
• Molecular Weight: 226.23 g/mol
• Exact Mass: 226.08412354 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.40
• H-Bond Acceptor: 5
• 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	+	0.8522	85.22%
Caco-2	+	0.5162	51.62%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7265	72.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9055	90.55%
OATP1B3 inhibitior	+	0.9606	96.06%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8042	80.42%
P-glycoprotein inhibitior	-	0.9220	92.20%
P-glycoprotein substrate	-	0.9571	95.71%
CYP3A4 substrate	-	0.6049	60.49%
CYP2C9 substrate	-	0.6147	61.47%
CYP2D6 substrate	-	0.8557	85.57%
CYP3A4 inhibition	-	0.7899	78.99%
CYP2C9 inhibition	-	0.9319	93.19%
CYP2C19 inhibition	-	0.8272	82.72%
CYP2D6 inhibition	-	0.9173	91.73%
CYP1A2 inhibition	-	0.9012	90.12%
CYP2C8 inhibition	-	0.9167	91.67%
CYP inhibitory promiscuity	-	0.8405	84.05%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8470	84.70%
Carcinogenicity (trinary)	Non-required	0.5859	58.59%
Eye corrosion	-	0.8964	89.64%
Eye irritation	-	0.5936	59.36%
Skin irritation	-	0.5390	53.90%
Skin corrosion	-	0.9403	94.03%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7825	78.25%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.6217	62.17%
skin sensitisation	-	0.8427	84.27%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.5112	51.12%
Acute Oral Toxicity (c)	III	0.6355	63.55%
Estrogen receptor binding	-	0.6588	65.88%
Androgen receptor binding	-	0.5571	55.71%
Thyroid receptor binding	-	0.7690	76.90%
Glucocorticoid receptor binding	-	0.5335	53.35%
Aromatase binding	-	0.6864	68.64%
PPAR gamma	+	0.6150	61.50%
Honey bee toxicity	-	0.8717	87.17%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.7164	71.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.31%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.38%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.74%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.96%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.17%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.82%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.04%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.85%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.78%	91.07%
CHEMBL4208	P20618	Proteasome component C5	83.94%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.47%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.25%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.99%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.27%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591339
• LOTUS: LTS0010905
• wikiData: Q105248176