3,4a,5-Trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-9-one

Details

• Internal ID: 4f62681b-dd80-44f1-af00-5208d144248b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: 3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-9-one
• SMILES (Canonical): CC1CCC=C2C1(CC3=C(C2=O)OC=C3C)C
• SMILES (Isomeric): CC1CCC=C2C1(CC3=C(C2=O)OC=C3C)C
• InChI: InChI=1S/C15H18O2/c1-9-8-17-14-11(9)7-15(3)10(2)5-4-6-12(15)13(14)16/h6,8,10H,4-5,7H2,1-3H3
• InChI Key: FAPYHJULXRNNQD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.69
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8998	89.98%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5427	54.27%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.9422	94.22%
OATP1B3 inhibitior	+	0.9749	97.49%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.7038	70.38%
P-glycoprotein inhibitior	-	0.9263	92.63%
P-glycoprotein substrate	-	0.8681	86.81%
CYP3A4 substrate	+	0.5689	56.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8374	83.74%
CYP3A4 inhibition	-	0.6657	66.57%
CYP2C9 inhibition	-	0.7314	73.14%
CYP2C19 inhibition	+	0.7412	74.12%
CYP2D6 inhibition	-	0.8369	83.69%
CYP1A2 inhibition	+	0.8372	83.72%
CYP2C8 inhibition	-	0.7014	70.14%
CYP inhibitory promiscuity	+	0.6926	69.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.4196	41.96%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.8853	88.53%
Skin irritation	-	0.6034	60.34%
Skin corrosion	-	0.9551	95.51%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4722	47.22%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.5913	59.13%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5328	53.28%
Acute Oral Toxicity (c)	III	0.5438	54.38%
Estrogen receptor binding	-	0.8608	86.08%
Androgen receptor binding	-	0.4940	49.40%
Thyroid receptor binding	-	0.5940	59.40%
Glucocorticoid receptor binding	-	0.7226	72.26%
Aromatase binding	-	0.6110	61.10%
PPAR gamma	+	0.5176	51.76%
Honey bee toxicity	-	0.9311	93.11%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9962	99.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.30%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.96%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.51%	91.11%
CHEMBL1871	P10275	Androgen Receptor	88.37%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.99%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.92%	94.80%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.05%	99.23%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.58%	86.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.91%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.44%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.31%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.44%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	80.89%	92.50%

Plants that contains it

• Plectranthus xanthanthus
• Senecio collinus
• Senecio olivaceobracteatus
• Senecio ovatus

Cross-Links

• PubChem: 14830749
• LOTUS: LTS0094283
• wikiData: Q104398686