(9b-hydroxy-1-methoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) octa-2,4,6-trienoate

Details

• Internal ID: 1599dbe3-3e45-44ac-82c1-00b76e0643eb
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (9b-hydroxy-1-methoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) octa-2,4,6-trienoate
• InChI: InChI=1S/C24H34O5/c1-6-7-8-9-10-12-19(25)29-18-15-17-16-28-21(27-5)24(17,26)23(4)14-11-13-22(2,3)20(18)23/h6-10,12,15,18,20-21,26H,11,13-14,16H2,1-5H3
• InChI Key: IQZCRLBNSYMYLI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₅
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.24062418 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.09
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9905	99.05%
Caco-2	+	0.5478	54.78%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8134	81.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8331	83.31%
OATP1B3 inhibitior	+	0.8836	88.36%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.7870	78.70%
P-glycoprotein inhibitior	+	0.6633	66.33%
P-glycoprotein substrate	-	0.6542	65.42%
CYP3A4 substrate	+	0.6659	66.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9072	90.72%
CYP3A4 inhibition	-	0.7653	76.53%
CYP2C9 inhibition	+	0.5162	51.62%
CYP2C19 inhibition	-	0.7076	70.76%
CYP2D6 inhibition	-	0.8913	89.13%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.5674	56.74%
CYP inhibitory promiscuity	-	0.7426	74.26%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5301	53.01%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9662	96.62%
Skin irritation	-	0.6070	60.70%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.5454	54.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7097	70.97%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5490	54.90%
skin sensitisation	-	0.8200	82.00%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6800	68.00%
Acute Oral Toxicity (c)	III	0.5375	53.75%
Estrogen receptor binding	+	0.7963	79.63%
Androgen receptor binding	+	0.6598	65.98%
Thyroid receptor binding	+	0.7193	71.93%
Glucocorticoid receptor binding	+	0.6777	67.77%
Aromatase binding	+	0.7369	73.69%
PPAR gamma	+	0.5916	59.16%
Honey bee toxicity	-	0.8088	80.88%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5755	57.55%
Fish aquatic toxicity	+	0.9860	98.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.19%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.52%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.48%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.99%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.97%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.77%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.66%	97.25%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.84%	97.28%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.04%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.91%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.69%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.67%	100.00%
CHEMBL4208	P20618	Proteasome component C5	80.09%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75990171
• LOTUS: LTS0094547
• wikiData: Q104169029