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

Details

• Internal ID: b22db54c-5a75-4382-bfec-bcfe1a7d7e4c
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (9b-hydroxy-1,3-dimethoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) acetate
• InChI: InChI=1S/C19H30O6/c1-11(20)24-13-10-12-15(22-5)25-16(23-6)19(12,21)18(4)9-7-8-17(2,3)14(13)18/h10,13-16,21H,7-9H2,1-6H3
• InChI Key: QWSNLCYZUAVRFO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₆
• Molecular Weight: 354.40 g/mol
• Exact Mass: 354.20423867 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.40
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.6775	67.75%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7380	73.80%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8581	85.81%
OATP1B3 inhibitior	-	0.2362	23.62%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5071	50.71%
BSEP inhibitior	-	0.8530	85.30%
P-glycoprotein inhibitior	-	0.6715	67.15%
P-glycoprotein substrate	-	0.7795	77.95%
CYP3A4 substrate	+	0.6414	64.14%
CYP2C9 substrate	-	0.8002	80.02%
CYP2D6 substrate	-	0.8906	89.06%
CYP3A4 inhibition	-	0.6823	68.23%
CYP2C9 inhibition	-	0.5685	56.85%
CYP2C19 inhibition	-	0.6260	62.60%
CYP2D6 inhibition	-	0.8990	89.90%
CYP1A2 inhibition	+	0.6086	60.86%
CYP2C8 inhibition	-	0.6575	65.75%
CYP inhibitory promiscuity	-	0.7149	71.49%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4975	49.75%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9376	93.76%
Skin irritation	-	0.5591	55.91%
Skin corrosion	-	0.9270	92.70%
Ames mutagenesis	-	0.6954	69.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5846	58.46%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5725	57.25%
skin sensitisation	-	0.7620	76.20%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.5703	57.03%
Acute Oral Toxicity (c)	III	0.4421	44.21%
Estrogen receptor binding	+	0.7611	76.11%
Androgen receptor binding	+	0.5988	59.88%
Thyroid receptor binding	+	0.6934	69.34%
Glucocorticoid receptor binding	+	0.5513	55.13%
Aromatase binding	-	0.5160	51.60%
PPAR gamma	+	0.5566	55.66%
Honey bee toxicity	-	0.8097	80.97%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6155	61.55%
Fish aquatic toxicity	+	0.9880	98.80%

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	97.88%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.01%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.73%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.76%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.90%	86.33%
CHEMBL4208	P20618	Proteasome component C5	85.50%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.09%	95.56%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.99%	97.28%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.38%	94.08%

Plants that contains it

• Cinnamosma madagascariensis

Cross-Links

• PubChem: 162926625
• LOTUS: LTS0043693
• wikiData: Q105229367