1,3-Dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran

Details

• Internal ID: debb2998-0759-48c6-a22f-669d40573af3
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 1,3-dimethoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran
• SMILES (Canonical): CC1(CCCC2(C1CC=C3C2C(OC3OC)OC)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CC=C3C2C(OC3OC)OC)C)C
• InChI: InChI=1S/C17H28O3/c1-16(2)9-6-10-17(3)12(16)8-7-11-13(17)15(19-5)20-14(11)18-4/h7,12-15H,6,8-10H2,1-5H3
• InChI Key: HYRVHIVQEKPZTE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₃
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.20384475 g/mol
• Topological Polar Surface Area (TPSA): 27.70 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.74
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9952	99.52%
Caco-2	+	0.8728	87.28%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4614	46.14%
OATP2B1 inhibitior	-	0.8533	85.33%
OATP1B1 inhibitior	+	0.8965	89.65%
OATP1B3 inhibitior	+	0.9499	94.99%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8115	81.15%
P-glycoprotein inhibitior	-	0.7706	77.06%
P-glycoprotein substrate	-	0.9034	90.34%
CYP3A4 substrate	+	0.5949	59.49%
CYP2C9 substrate	-	0.7919	79.19%
CYP2D6 substrate	-	0.7772	77.72%
CYP3A4 inhibition	-	0.8363	83.63%
CYP2C9 inhibition	-	0.6215	62.15%
CYP2C19 inhibition	+	0.5290	52.90%
CYP2D6 inhibition	-	0.8917	89.17%
CYP1A2 inhibition	-	0.5832	58.32%
CYP2C8 inhibition	-	0.6450	64.50%
CYP inhibitory promiscuity	-	0.6466	64.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5406	54.06%
Eye corrosion	-	0.9612	96.12%
Eye irritation	-	0.8034	80.34%
Skin irritation	-	0.7320	73.20%
Skin corrosion	-	0.9515	95.15%
Ames mutagenesis	-	0.6223	62.23%
Human Ether-a-go-go-Related Gene inhibition	+	0.7218	72.18%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5571	55.71%
skin sensitisation	-	0.6422	64.22%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5956	59.56%
Acute Oral Toxicity (c)	III	0.6443	64.43%
Estrogen receptor binding	-	0.5756	57.56%
Androgen receptor binding	+	0.5820	58.20%
Thyroid receptor binding	+	0.7265	72.65%
Glucocorticoid receptor binding	-	0.5954	59.54%
Aromatase binding	-	0.7023	70.23%
PPAR gamma	+	0.5584	55.84%
Honey bee toxicity	-	0.7922	79.22%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9949	99.49%

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	97.03%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.47%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.62%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.20%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.01%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.68%	97.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.12%	85.30%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.32%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.76%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.31%	93.40%
CHEMBL1937	Q92769	Histone deacetylase 2	81.28%	94.75%

Plants that contains it

• Persicaria hydropiper

Cross-Links

• PubChem: 14241015
• LOTUS: LTS0041882
• wikiData: Q105025714