Tubipolide B

Details

• Internal ID: 9e700b53-5f2d-4b09-b596-0678eaebaf66
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: (4aS,8aR,9aS)-3,5,8a-trimethyl-4,4a,9,9a-tetrahydrobenzo[f][1]benzofuran-2-one
• InChI: InChI=1S/C15H18O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h4-6,12-13H,7-8H2,1-3H3/t12-,13-,15-/m0/s1
• InChI Key: MUUFCNJBWLIDFJ-YDHLFZDLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.16
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• CHEMBL489544

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8181	81.81%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4822	48.22%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9104	91.04%
OATP1B3 inhibitior	+	0.9662	96.62%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6212	62.12%
P-glycoprotein inhibitior	-	0.9247	92.47%
P-glycoprotein substrate	-	0.8547	85.47%
CYP3A4 substrate	+	0.5794	57.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8829	88.29%
CYP3A4 inhibition	-	0.6275	62.75%
CYP2C9 inhibition	-	0.9365	93.65%
CYP2C19 inhibition	-	0.5619	56.19%
CYP2D6 inhibition	-	0.9551	95.51%
CYP1A2 inhibition	+	0.5231	52.31%
CYP2C8 inhibition	-	0.8289	82.89%
CYP inhibitory promiscuity	-	0.6674	66.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Warning	0.4107	41.07%
Eye corrosion	-	0.9826	98.26%
Eye irritation	-	0.8495	84.95%
Skin irritation	+	0.5320	53.20%
Skin corrosion	-	0.9366	93.66%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4043	40.43%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	+	0.5770	57.70%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6533	65.33%
Acute Oral Toxicity (c)	III	0.7511	75.11%
Estrogen receptor binding	-	0.7227	72.27%
Androgen receptor binding	-	0.5653	56.53%
Thyroid receptor binding	-	0.6785	67.85%
Glucocorticoid receptor binding	-	0.5873	58.73%
Aromatase binding	-	0.7486	74.86%
PPAR gamma	+	0.5964	59.64%
Honey bee toxicity	-	0.8520	85.20%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9892	98.92%

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	92.49%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.42%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.87%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.09%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.34%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.25%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.09%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.95%	97.14%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.06%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.05%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.87%	86.00%
CHEMBL2581	P07339	Cathepsin D	80.45%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	80.36%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.30%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11776031
• LOTUS: LTS0244651
• wikiData: Q105172742