Marginatafuran

Details

• Internal ID: 2057048c-4d69-4b14-894b-2f1692b087e1
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (3bR,5aS,9aR,9bS)-3b,6,6-trimethyl-5,5a,7,8,9,9b,10,11-octahydro-4H-naphtho[1,2-g][1]benzofuran-9a-carboxylic acid
• InChI: InChI=1S/C20H28O3/c1-18(2)9-4-10-20(17(21)22)14(18)7-11-19(3)15(20)6-5-13-8-12-23-16(13)19/h8,12,14-15H,4-7,9-11H2,1-3H3,(H,21,22)/t14-,15-,19+,20+/m0/s1
• InChI Key: RUGYHESJQKWAQC-IQGAEYHTSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.79
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• (3bR,5aS,9aR,9bS)-3b,6,6-trimethyl-5,5a,7,8,9,9b,10,11-octahydro-4H-naphtho(1,2-g)(1)benzofuran-9a-carboxylic acid
• (3bR,5aS,9aR,9bS)-3b,6,6-trimethyl-5,5a,7,8,9,9b,10,11-octahydro-4H-naphtho[1,2-g][1]benzofuran-9a-carboxylic acid
• RefChem:155802

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.8707	87.07%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6874	68.74%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9147	91.47%
OATP1B3 inhibitior	+	0.8909	89.09%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.7018	70.18%
P-glycoprotein inhibitior	-	0.7758	77.58%
P-glycoprotein substrate	-	0.8819	88.19%
CYP3A4 substrate	+	0.5896	58.96%
CYP2C9 substrate	-	0.5888	58.88%
CYP2D6 substrate	-	0.8396	83.96%
CYP3A4 inhibition	-	0.7464	74.64%
CYP2C9 inhibition	-	0.5065	50.65%
CYP2C19 inhibition	+	0.5389	53.89%
CYP2D6 inhibition	-	0.8951	89.51%
CYP1A2 inhibition	-	0.6408	64.08%
CYP2C8 inhibition	+	0.5466	54.66%
CYP inhibitory promiscuity	-	0.8148	81.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.6256	62.56%
Eye corrosion	-	0.9830	98.30%
Eye irritation	-	0.9156	91.56%
Skin irritation	-	0.7578	75.78%
Skin corrosion	-	0.9595	95.95%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4254	42.54%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5462	54.62%
skin sensitisation	-	0.7622	76.22%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6921	69.21%
Acute Oral Toxicity (c)	III	0.6342	63.42%
Estrogen receptor binding	+	0.7621	76.21%
Androgen receptor binding	+	0.6027	60.27%
Thyroid receptor binding	+	0.6586	65.86%
Glucocorticoid receptor binding	+	0.6399	63.99%
Aromatase binding	+	0.6656	66.56%
PPAR gamma	+	0.6201	62.01%
Honey bee toxicity	-	0.9447	94.47%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.10%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.14%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.98%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.26%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.05%	95.89%
CHEMBL2581	P07339	Cathepsin D	83.94%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.91%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.16%	99.23%
CHEMBL5028	O14672	ADAM10	82.22%	97.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.02%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.30%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.17%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.57%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21601969
• LOTUS: LTS0053489
• wikiData: Q105245614