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

Details

• Internal ID: b174030a-2b51-4ded-8c2f-62c0dcabf0e9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: [(5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-yl] acetate
• InChI: InChI=1S/C17H20O3/c1-9-6-5-7-13-14(9)11(3)15-10(2)8-19-17(15)16(13)20-12(4)18/h8-9H,5-7H2,1-4H3/t9-/m0/s1
• InChI Key: WMDVSLKCVMKCRK-VIFPVBQESA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₃
• Molecular Weight: 272.34 g/mol
• Exact Mass: 272.14124450 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.41
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9973	99.73%
Caco-2	+	0.8919	89.19%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6062	60.62%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.9092	90.92%
OATP1B3 inhibitior	+	0.9264	92.64%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.7478	74.78%
P-glycoprotein substrate	-	0.8957	89.57%
CYP3A4 substrate	+	0.5515	55.15%
CYP2C9 substrate	-	0.7850	78.50%
CYP2D6 substrate	-	0.8059	80.59%
CYP3A4 inhibition	-	0.8913	89.13%
CYP2C9 inhibition	-	0.5710	57.10%
CYP2C19 inhibition	+	0.6908	69.08%
CYP2D6 inhibition	-	0.8708	87.08%
CYP1A2 inhibition	+	0.8945	89.45%
CYP2C8 inhibition	-	0.5694	56.94%
CYP inhibitory promiscuity	-	0.5245	52.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.4900	49.00%
Eye corrosion	-	0.9774	97.74%
Eye irritation	-	0.7326	73.26%
Skin irritation	-	0.7398	73.98%
Skin corrosion	-	0.9476	94.76%
Ames mutagenesis	+	0.5063	50.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.5109	51.09%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6051	60.51%
skin sensitisation	-	0.7859	78.59%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.8731	87.31%
Acute Oral Toxicity (c)	III	0.6076	60.76%
Estrogen receptor binding	-	0.6572	65.72%
Androgen receptor binding	+	0.7180	71.80%
Thyroid receptor binding	-	0.6020	60.20%
Glucocorticoid receptor binding	+	0.6710	67.10%
Aromatase binding	-	0.7218	72.18%
PPAR gamma	+	0.6784	67.84%
Honey bee toxicity	-	0.8832	88.32%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9957	99.57%

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	95.17%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.19%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.96%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.71%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.00%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.82%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.16%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.82%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.65%	93.04%

Plants that contains it

• Japonicalia delphiniifolia

Cross-Links

• PubChem: 14431892
• LOTUS: LTS0091482
• wikiData: Q105308486