2-[(6,10-Dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-yl)oxy]-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan

Details

• Internal ID: f0e96b54-fc48-452a-9736-c49213c79706
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: 2-[(6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-yl)oxy]-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan
• InChI: InChI=1S/C30H42O3/c1-19-9-7-11-21(3)17-27-25(15-13-19)23(5)29(31-27)33-30-24(6)26-16-14-20(2)10-8-12-22(4)18-28(26)32-30/h9-10,17-18,25-30H,5-8,11-16H2,1-4H3
• InChI Key: OQSJKSVZJJTGQR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂O₃
• Molecular Weight: 450.70 g/mol
• Exact Mass: 450.31339520 g/mol
• Topological Polar Surface Area (TPSA): 27.70 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 7.73
• H-Bond Acceptor: 3
• 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	+	0.9929	99.29%
Caco-2	-	0.5923	59.23%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.3821	38.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9401	94.01%
OATP1B3 inhibitior	+	0.8643	86.43%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.8781	87.81%
P-glycoprotein inhibitior	+	0.8491	84.91%
P-glycoprotein substrate	-	0.9103	91.03%
CYP3A4 substrate	+	0.5175	51.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7635	76.35%
CYP3A4 inhibition	-	0.7076	70.76%
CYP2C9 inhibition	-	0.8179	81.79%
CYP2C19 inhibition	-	0.6667	66.67%
CYP2D6 inhibition	-	0.9100	91.00%
CYP1A2 inhibition	+	0.7984	79.84%
CYP2C8 inhibition	-	0.6767	67.67%
CYP inhibitory promiscuity	-	0.6932	69.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5495	54.95%
Eye corrosion	-	0.9323	93.23%
Eye irritation	-	0.8568	85.68%
Skin irritation	-	0.5851	58.51%
Skin corrosion	-	0.9492	94.92%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8243	82.43%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.6640	66.40%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5990	59.90%
Acute Oral Toxicity (c)	III	0.4991	49.91%
Estrogen receptor binding	+	0.6625	66.25%
Androgen receptor binding	+	0.7274	72.74%
Thyroid receptor binding	+	0.6333	63.33%
Glucocorticoid receptor binding	+	0.7263	72.63%
Aromatase binding	+	0.6073	60.73%
PPAR gamma	+	0.6532	65.32%
Honey bee toxicity	-	0.8916	89.16%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9921	99.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.20%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.87%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.43%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.63%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.27%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.27%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	81.99%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.14%	100.00%
CHEMBL4208	P20618	Proteasome component C5	81.13%	90.00%
CHEMBL2581	P07339	Cathepsin D	80.86%	98.95%
CHEMBL1871	P10275	Androgen Receptor	80.27%	96.43%

Plants that contains it

• Magnolia virginiana

Cross-Links

• PubChem: 162961954
• LOTUS: LTS0165801
• wikiData: Q105197191