(4aR,7R,8R,8aS)-8-[2-(furan-3-yl)ethyl]-4,4,7,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-ol

Details

• Internal ID: 1d5429f4-dfe7-497c-884b-4106f965f3d2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: (4aR,7R,8R,8aS)-8-[2-(furan-3-yl)ethyl]-4,4,7,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-ol
• InChI: InChI=1S/C20H32O2/c1-15-7-12-20(21)17(6-5-10-18(20,2)3)19(15,4)11-8-16-9-13-22-14-16/h9,13-15,17,21H,5-8,10-12H2,1-4H3/t15-,17+,19-,20-/m1/s1
• InChI Key: ZCJPCXPMVIQGAS-MCYKXBRJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 33.40 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.21
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

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	+	0.7480	74.80%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5712	57.12%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.7403	74.03%
OATP1B3 inhibitior	+	0.9177	91.77%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5133	51.33%
P-glycoprotein inhibitior	-	0.8296	82.96%
P-glycoprotein substrate	-	0.6584	65.84%
CYP3A4 substrate	+	0.6129	61.29%
CYP2C9 substrate	-	0.5888	58.88%
CYP2D6 substrate	-	0.6843	68.43%
CYP3A4 inhibition	-	0.5540	55.40%
CYP2C9 inhibition	-	0.7842	78.42%
CYP2C19 inhibition	-	0.5768	57.68%
CYP2D6 inhibition	-	0.9295	92.95%
CYP1A2 inhibition	-	0.7252	72.52%
CYP2C8 inhibition	-	0.6369	63.69%
CYP inhibitory promiscuity	-	0.7215	72.15%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5793	57.93%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9276	92.76%
Skin irritation	-	0.6251	62.51%
Skin corrosion	-	0.9195	91.95%
Ames mutagenesis	-	0.7540	75.40%
Human Ether-a-go-go-Related Gene inhibition	+	0.8394	83.94%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5820	58.20%
skin sensitisation	-	0.6684	66.84%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8170	81.70%
Acute Oral Toxicity (c)	III	0.7434	74.34%
Estrogen receptor binding	+	0.8482	84.82%
Androgen receptor binding	+	0.6228	62.28%
Thyroid receptor binding	+	0.6768	67.68%
Glucocorticoid receptor binding	+	0.7741	77.41%
Aromatase binding	+	0.7236	72.36%
PPAR gamma	+	0.5324	53.24%
Honey bee toxicity	-	0.9218	92.18%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5132	51.32%
Fish aquatic toxicity	+	0.9664	96.64%

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	97.96%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.12%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.92%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.39%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.36%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.62%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.20%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.15%	100.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.99%	96.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23425190
• LOTUS: LTS0248326
• wikiData: Q105371161