3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one

Details

• Internal ID: 6a0a040e-a32e-40bd-9ec1-21e112edea4a
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
• InChI: InChI=1S/C20H30O2/c1-14-6-9-17-19(2,3)11-5-12-20(17,4)16(14)8-7-15-10-13-22-18(15)21/h7,16-17H,1,5-6,8-13H2,2-4H3/t16-,17-,20+/m0/s1
• InChI Key: GFLZVIUGJVSYJX-ABSDTBQOSA-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): 26.30 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.05
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.7873	78.73%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5823	58.23%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.8699	86.99%
OATP1B3 inhibitior	+	0.7970	79.70%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.5700	57.00%
P-glycoprotein inhibitior	-	0.5848	58.48%
P-glycoprotein substrate	-	0.8776	87.76%
CYP3A4 substrate	+	0.6435	64.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8866	88.66%
CYP3A4 inhibition	-	0.7538	75.38%
CYP2C9 inhibition	-	0.8396	83.96%
CYP2C19 inhibition	+	0.6406	64.06%
CYP2D6 inhibition	-	0.9172	91.72%
CYP1A2 inhibition	-	0.6150	61.50%
CYP2C8 inhibition	-	0.7103	71.03%
CYP inhibitory promiscuity	-	0.7476	74.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5708	57.08%
Eye corrosion	-	0.9767	97.67%
Eye irritation	-	0.7898	78.98%
Skin irritation	-	0.6232	62.32%
Skin corrosion	-	0.9514	95.14%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7022	70.22%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5197	51.97%
skin sensitisation	-	0.5785	57.85%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.6608	66.08%
Acute Oral Toxicity (c)	III	0.8062	80.62%
Estrogen receptor binding	+	0.5470	54.70%
Androgen receptor binding	+	0.6889	68.89%
Thyroid receptor binding	+	0.6891	68.91%
Glucocorticoid receptor binding	+	0.8016	80.16%
Aromatase binding	+	0.6412	64.12%
PPAR gamma	+	0.5844	58.44%
Honey bee toxicity	-	0.8312	83.12%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
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	97.10%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.90%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.84%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.53%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.98%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	88.47%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.57%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.37%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.23%	82.69%
CHEMBL1977	P11473	Vitamin D receptor	82.39%	99.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.28%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.99%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.54%	97.14%

Plants that contains it

• Zingiber mekongense

Cross-Links

• PubChem: 53835679
• LOTUS: LTS0088849
• wikiData: Q105007621