[8a-(Acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate

Details

• Internal ID: 154d8d80-dfa4-4c1a-90b0-2e6557ba1a80
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: [8a-(acetyloxymethyl)-5-[2-(furan-3-yl)ethyl]-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
• InChI: InChI=1S/C24H34O5/c1-17-8-12-24(16-29-19(3)26)21(15-28-18(2)25)6-5-7-22(24)23(17,4)11-9-20-10-13-27-14-20/h6,10,13-14,17,22H,5,7-9,11-12,15-16H2,1-4H3
• InChI Key: MFHNNINMNRCKKL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₅
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.24062418 g/mol
• Topological Polar Surface Area (TPSA): 65.70 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 5.10
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9904	99.04%
Caco-2	-	0.5317	53.17%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6842	68.42%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7514	75.14%
OATP1B3 inhibitior	+	0.9056	90.56%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9397	93.97%
P-glycoprotein inhibitior	+	0.7759	77.59%
P-glycoprotein substrate	-	0.6850	68.50%
CYP3A4 substrate	+	0.6725	67.25%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.8292	82.92%
CYP3A4 inhibition	+	0.5566	55.66%
CYP2C9 inhibition	-	0.5799	57.99%
CYP2C19 inhibition	+	0.5905	59.05%
CYP2D6 inhibition	-	0.8400	84.00%
CYP1A2 inhibition	+	0.5287	52.87%
CYP2C8 inhibition	+	0.6988	69.88%
CYP inhibitory promiscuity	+	0.7346	73.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5540	55.40%
Eye corrosion	-	0.9829	98.29%
Eye irritation	-	0.9234	92.34%
Skin irritation	-	0.7380	73.80%
Skin corrosion	-	0.9646	96.46%
Ames mutagenesis	-	0.6070	60.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8210	82.10%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.7898	78.98%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5420	54.20%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6586	65.86%
Estrogen receptor binding	+	0.8749	87.49%
Androgen receptor binding	+	0.6964	69.64%
Thyroid receptor binding	-	0.5087	50.87%
Glucocorticoid receptor binding	+	0.8154	81.54%
Aromatase binding	+	0.6341	63.41%
PPAR gamma	+	0.5977	59.77%
Honey bee toxicity	-	0.8060	80.60%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5250	52.50%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.86%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.39%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.85%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.52%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.14%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.55%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.57%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.39%	94.80%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.90%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.84%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.14%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.32%	93.00%

Plants that contains it

• Baccharis tola subsp. tola

Cross-Links

• PubChem: 14829083
• LOTUS: LTS0155746
• wikiData: Q105162674