Tubipolide G

Details

• Internal ID: 0671a7b4-8afe-4d94-ac0d-30bad4eef8d9
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: [(4aR,8aR)-3,8a-dimethyl-2-oxo-4,4a-dihydrobenzo[f][1]benzofuran-5-yl]methyl acetate
• InChI: InChI=1S/C17H18O4/c1-10-13-7-14-12(9-20-11(2)18)5-4-6-17(14,3)8-15(13)21-16(10)19/h4-6,8,14H,7,9H2,1-3H3/t14-,17-/m0/s1
• InChI Key: MLJSUGCNCCUCNK-YOEHRIQHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₄
• Molecular Weight: 286.32 g/mol
• Exact Mass: 286.12050905 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.83
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• CHEMBL452880

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.7628	76.28%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7661	76.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8757	87.57%
OATP1B3 inhibitior	+	0.9341	93.41%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6211	62.11%
P-glycoprotein inhibitior	-	0.8207	82.07%
P-glycoprotein substrate	-	0.8156	81.56%
CYP3A4 substrate	+	0.6291	62.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9078	90.78%
CYP3A4 inhibition	-	0.5340	53.40%
CYP2C9 inhibition	-	0.7132	71.32%
CYP2C19 inhibition	-	0.7333	73.33%
CYP2D6 inhibition	-	0.9265	92.65%
CYP1A2 inhibition	+	0.6301	63.01%
CYP2C8 inhibition	-	0.7017	70.17%
CYP inhibitory promiscuity	+	0.7104	71.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5203	52.03%
Eye corrosion	-	0.9791	97.91%
Eye irritation	-	0.8892	88.92%
Skin irritation	-	0.5860	58.60%
Skin corrosion	-	0.9412	94.12%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4213	42.13%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.5762	57.62%
skin sensitisation	-	0.7128	71.28%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.6107	61.07%
Acute Oral Toxicity (c)	III	0.7474	74.74%
Estrogen receptor binding	+	0.7672	76.72%
Androgen receptor binding	-	0.4909	49.09%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6416	64.16%
Aromatase binding	+	0.6037	60.37%
PPAR gamma	+	0.5595	55.95%
Honey bee toxicity	-	0.8479	84.79%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6550	65.50%
Fish aquatic toxicity	+	0.9965	99.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.92%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.87%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.81%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.48%	99.23%
CHEMBL2581	P07339	Cathepsin D	87.66%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.23%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.47%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.38%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	85.04%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.67%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.42%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.18%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10379244
• LOTUS: LTS0005961
• wikiData: Q105166759