(1S,2E,6E,10R,11S)-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-3,11-dicarbaldehyde

Details

• Internal ID: db29e1f6-832f-436e-a9c8-2e4a7d7ef247
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (1S,2E,6E,10R,11S)-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-3,11-dicarbaldehyde
• InChI: InChI=1S/C15H20O2/c1-11-4-3-5-12(9-16)8-14-13(7-6-11)15(14,2)10-17/h4,8-10,13-14H,3,5-7H2,1-2H3/b11-4+,12-8+/t13-,14+,15+/m1/s1
• InChI Key: OFKLAVXSYQQBAY-QAFSZGABSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 3.08
• 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	+	0.9942	99.42%
Caco-2	+	0.8430	84.30%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4321	43.21%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.9286	92.86%
OATP1B3 inhibitior	+	0.9510	95.10%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.7346	73.46%
P-glycoprotein inhibitior	-	0.9406	94.06%
P-glycoprotein substrate	-	0.8731	87.31%
CYP3A4 substrate	+	0.5740	57.40%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8425	84.25%
CYP3A4 inhibition	-	0.8709	87.09%
CYP2C9 inhibition	-	0.7953	79.53%
CYP2C19 inhibition	-	0.7397	73.97%
CYP2D6 inhibition	-	0.9207	92.07%
CYP1A2 inhibition	-	0.6557	65.57%
CYP2C8 inhibition	-	0.7037	70.37%
CYP inhibitory promiscuity	-	0.8760	87.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.5621	56.21%
Eye corrosion	-	0.8057	80.57%
Eye irritation	-	0.9431	94.31%
Skin irritation	+	0.5676	56.76%
Skin corrosion	-	0.9500	95.00%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6738	67.38%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.8504	85.04%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.6749	67.49%
Acute Oral Toxicity (c)	III	0.7902	79.02%
Estrogen receptor binding	-	0.6323	63.23%
Androgen receptor binding	-	0.5454	54.54%
Thyroid receptor binding	-	0.5945	59.45%
Glucocorticoid receptor binding	+	0.5854	58.54%
Aromatase binding	-	0.6387	63.87%
PPAR gamma	-	0.6675	66.75%
Honey bee toxicity	-	0.8510	85.10%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9877	98.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.09%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.77%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.02%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.30%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.21%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.78%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.35%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.06%	95.50%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.57%	90.24%

Plants that contains it

• Guatteria guianensis

Cross-Links

• PubChem: 162986897
• LOTUS: LTS0225799
• wikiData: Q105191181