Thielavialide D

Details

• Internal ID: 461d9e2c-71c2-4b31-8b10-196ab3947a35
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (3S,6R,6'S)-6-hydroxy-6,6'-dimethylspiro[1,4-dihydrocyclopenta[c]pyran-3,2'-oxane]-5,7-dione
• InChI: InChI=1S/C14H18O5/c1-8-4-3-5-14(19-8)6-9-10(7-18-14)12(16)13(2,17)11(9)15/h8,17H,3-7H2,1-2H3/t8-,13+,14-/m0/s1
• InChI Key: BUUQIDZEVQVFNH-PCTYZZJISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₅
• Molecular Weight: 266.29 g/mol
• Exact Mass: 266.11542367 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.89
• H-Bond Acceptor: 5
• 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	+	0.9633	96.33%
Caco-2	+	0.7002	70.02%
Blood Brain Barrier	+	0.6839	68.39%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8795	87.95%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.9130	91.30%
OATP1B3 inhibitior	+	0.9753	97.53%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5521	55.21%
BSEP inhibitior	-	0.8621	86.21%
P-glycoprotein inhibitior	-	0.9312	93.12%
P-glycoprotein substrate	-	0.8883	88.83%
CYP3A4 substrate	+	0.5870	58.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8585	85.85%
CYP3A4 inhibition	-	0.8949	89.49%
CYP2C9 inhibition	-	0.9596	95.96%
CYP2C19 inhibition	-	0.9779	97.79%
CYP2D6 inhibition	-	0.9435	94.35%
CYP1A2 inhibition	-	0.7354	73.54%
CYP2C8 inhibition	-	0.9046	90.46%
CYP inhibitory promiscuity	-	0.9604	96.04%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5037	50.37%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.8070	80.70%
Skin irritation	+	0.6167	61.67%
Skin corrosion	-	0.9105	91.05%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6348	63.48%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.6303	63.03%
skin sensitisation	-	0.8939	89.39%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.7513	75.13%
Acute Oral Toxicity (c)	III	0.5004	50.04%
Estrogen receptor binding	+	0.6483	64.83%
Androgen receptor binding	-	0.5424	54.24%
Thyroid receptor binding	-	0.5169	51.69%
Glucocorticoid receptor binding	+	0.6770	67.70%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5840	58.40%
Honey bee toxicity	-	0.9205	92.05%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9803	98.03%

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	97.16%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.10%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.91%	93.04%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.50%	82.69%
CHEMBL1937	Q92769	Histone deacetylase 2	87.16%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.49%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.28%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.54%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.40%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.54%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.15%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.28%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.55%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583872
• LOTUS: LTS0016549
• wikiData: Q75068709