(5S)-9-methoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	0a9b4250-5b85-47cb-9f90-a1f4db4ed497
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
IUPAC Name	(5S)-9-methoxy-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran
SMILES (Canonical)	CC1CCCC2=C1C(=C3C(=COC3=C2OC)C)C
SMILES (Isomeric)	C[C@H]1CCCC2=C1C(=C3C(=COC3=C2OC)C)C
InChI	InChI=1S/C16H20O2/c1-9-6-5-7-12-13(9)11(3)14-10(2)8-18-16(14)15(12)17-4/h8-9H,5-7H2,1-4H3/t9-/m0/s1
InChI Key	UEDLZOGZBHTJJV-VIFPVBQESA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₆H₂₀O₂
Molecular Weight	244.33 g/mol
Exact Mass	244.146329876 g/mol
Topological Polar Surface Area (TPSA)	22.40 Å²
XlogP	4.70
Atomic LogP (AlogP)	4.50
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8776	87.76%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4992	49.92%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.9234	92.34%
OATP1B3 inhibitior	+	0.9555	95.55%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7202	72.02%
P-glycoprotein inhibitior	-	0.8187	81.87%
P-glycoprotein substrate	-	0.8565	85.65%
CYP3A4 substrate	+	0.5163	51.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4575	45.75%
CYP3A4 inhibition	-	0.9117	91.17%
CYP2C9 inhibition	-	0.7510	75.10%
CYP2C19 inhibition	+	0.5579	55.79%
CYP2D6 inhibition	-	0.8188	81.88%
CYP1A2 inhibition	+	0.8791	87.91%
CYP2C8 inhibition	-	0.5765	57.65%
CYP inhibitory promiscuity	+	0.5222	52.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.4515	45.15%
Eye corrosion	-	0.9732	97.32%
Eye irritation	-	0.7399	73.99%
Skin irritation	-	0.7138	71.38%
Skin corrosion	-	0.9329	93.29%
Ames mutagenesis	+	0.5109	51.09%
Human Ether-a-go-go-Related Gene inhibition	-	0.4071	40.71%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7169	71.69%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.9286	92.86%
Acute Oral Toxicity (c)	III	0.6893	68.93%
Estrogen receptor binding	-	0.6611	66.11%
Androgen receptor binding	+	0.6349	63.49%
Thyroid receptor binding	-	0.5747	57.47%
Glucocorticoid receptor binding	-	0.6209	62.09%
Aromatase binding	-	0.8181	81.81%
PPAR gamma	-	0.5402	54.02%
Honey bee toxicity	-	0.9101	91.01%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9625	96.25%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	94.16%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.48%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.85%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.69%	92.94%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	82.83%	94.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.92%	94.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.50%	86.00%
CHEMBL1871	P10275	Androgen Receptor	81.14%	96.43%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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