Boletunone B

Details

• Internal ID: 25ff9981-ad6e-4943-875f-cdf4ff4a574a
• Taxonomy: Organoheterocyclic compounds > Dioxepanes > 1,3-dioxepanes
• IUPAC Name: (1S,6S,7S,8S,9R,13S)-7-hydroxy-3,6,9-trimethyl-2-oxo-11,12-dioxatricyclo[6.3.2.01,6]tridec-3-ene-13-carboxylic acid
• InChI: InChI=1S/C15H20O6/c1-7-4-5-14(3)12(17)9-8(2)6-20-15(14,11(7)16)21-10(9)13(18)19/h4,8-10,12,17H,5-6H2,1-3H3,(H,18,19)/t8-,9+,10-,12-,14-,15+/m0/s1
• InChI Key: LBQCWNOYPONBLJ-NHPXSFINSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₆
• Molecular Weight: 296.31 g/mol
• Exact Mass: 296.12598835 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.73
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• (1S,6S,7S,8S,9R,13S)-7-Hydroxy-3,6,9-trimethyl-2-oxo-11,12-dioxatricyclo[6.3.2.01,6]tridec-3-ene-13-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9519	95.19%
Caco-2	+	0.5343	53.43%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7191	71.91%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.9052	90.52%
OATP1B3 inhibitior	+	0.8836	88.36%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8614	86.14%
BSEP inhibitior	-	0.7603	76.03%
P-glycoprotein inhibitior	-	0.9253	92.53%
P-glycoprotein substrate	-	0.8543	85.43%
CYP3A4 substrate	+	0.6074	60.74%
CYP2C9 substrate	-	0.6062	60.62%
CYP2D6 substrate	-	0.8952	89.52%
CYP3A4 inhibition	-	0.9233	92.33%
CYP2C9 inhibition	-	0.8415	84.15%
CYP2C19 inhibition	-	0.8697	86.97%
CYP2D6 inhibition	-	0.9434	94.34%
CYP1A2 inhibition	-	0.7746	77.46%
CYP2C8 inhibition	-	0.8023	80.23%
CYP inhibitory promiscuity	-	0.9320	93.20%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6186	61.86%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9513	95.13%
Skin irritation	-	0.5811	58.11%
Skin corrosion	-	0.9362	93.62%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7492	74.92%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.5544	55.44%
skin sensitisation	-	0.8080	80.80%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7066	70.66%
Acute Oral Toxicity (c)	I	0.4410	44.10%
Estrogen receptor binding	-	0.5151	51.51%
Androgen receptor binding	+	0.6399	63.99%
Thyroid receptor binding	-	0.6141	61.41%
Glucocorticoid receptor binding	-	0.5596	55.96%
Aromatase binding	-	0.5920	59.20%
PPAR gamma	-	0.7026	70.26%
Honey bee toxicity	-	0.8597	85.97%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9850	98.50%

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	94.24%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.33%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.58%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.54%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.11%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.14%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.60%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.18%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	84.07%	91.19%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.84%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.74%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	80.12%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23232974
• LOTUS: LTS0257537
• wikiData: Q77517951