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

Details

• Internal ID: b76651e1-cf37-4b3f-8697-35c312a71f77
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: (1S,4aS,5R,6S,8aS)-5-[2-(furan-3-yl)ethyl]-1,5,6,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
• InChI: InChI=1S/C20H30O2/c1-14-7-10-20(4)15(2)17(21)5-6-18(20)19(14,3)11-8-16-9-12-22-13-16/h9,12-15,18H,5-8,10-11H2,1-4H3/t14-,15+,18-,19+,20+/m0/s1
• InChI Key: CPHCLMZVTCAVOA-OBNKQFAMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.27
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

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	+	0.9010	90.10%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4697	46.97%
OATP2B1 inhibitior	-	0.8615	86.15%
OATP1B1 inhibitior	+	0.7634	76.34%
OATP1B3 inhibitior	+	0.9673	96.73%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.7108	71.08%
P-glycoprotein substrate	-	0.7308	73.08%
CYP3A4 substrate	+	0.6786	67.86%
CYP2C9 substrate	-	0.5801	58.01%
CYP2D6 substrate	-	0.7105	71.05%
CYP3A4 inhibition	-	0.6358	63.58%
CYP2C9 inhibition	-	0.8283	82.83%
CYP2C19 inhibition	-	0.5336	53.36%
CYP2D6 inhibition	-	0.9409	94.09%
CYP1A2 inhibition	-	0.6631	66.31%
CYP2C8 inhibition	-	0.6468	64.68%
CYP inhibitory promiscuity	-	0.7644	76.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5513	55.13%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.9415	94.15%
Skin irritation	-	0.5801	58.01%
Skin corrosion	-	0.9089	90.89%
Ames mutagenesis	-	0.7540	75.40%
Human Ether-a-go-go-Related Gene inhibition	+	0.8996	89.96%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.5882	58.82%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.5763	57.63%
Acute Oral Toxicity (c)	III	0.7625	76.25%
Estrogen receptor binding	+	0.7161	71.61%
Androgen receptor binding	+	0.5811	58.11%
Thyroid receptor binding	+	0.6313	63.13%
Glucocorticoid receptor binding	+	0.6382	63.82%
Aromatase binding	+	0.6930	69.30%
PPAR gamma	-	0.5849	58.49%
Honey bee toxicity	-	0.8590	85.90%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9688	96.88%

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	96.39%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.92%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.69%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.39%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.21%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.53%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.76%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.93%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.62%	89.00%
CHEMBL1902	P62942	FK506-binding protein 1A	82.84%	97.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.44%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.08%	96.09%

Plants that contains it

• Chrozophora oblongifolia

Cross-Links

• PubChem: 162927633
• LOTUS: LTS0262627
• wikiData: Q104967530