(S)-Axinyssene

Details

• Internal ID: 94186b51-f731-43cc-b960-974544710048
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4S)-4-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-1-methylcyclohexene
• SMILES (Canonical): CC1=CCC(CC1)C(=C)CCC=C(C)CCC=C(C)C
• SMILES (Isomeric): CC1=CC[C@H](CC1)C(=C)CC/C=C(\C)/CCC=C(C)C
• InChI: InChI=1S/C20H32/c1-16(2)8-6-9-17(3)10-7-11-19(5)20-14-12-18(4)13-15-20/h8,10,12,20H,5-7,9,11,13-15H2,1-4H3/b17-10+/t20-/m1/s1
• InChI Key: XENHETWDODOOQC-OTJDAXFFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂
• Molecular Weight: 272.50 g/mol
• Exact Mass: 272.250401021 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 6.76
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9905	99.05%
Caco-2	+	0.7356	73.56%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.3961	39.61%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.9326	93.26%
OATP1B3 inhibitior	+	0.8915	89.15%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6142	61.42%
P-glycoprotein inhibitior	-	0.7654	76.54%
P-glycoprotein substrate	-	0.8698	86.98%
CYP3A4 substrate	+	0.5125	51.25%
CYP2C9 substrate	-	0.8110	81.10%
CYP2D6 substrate	-	0.7415	74.15%
CYP3A4 inhibition	-	0.9155	91.55%
CYP2C9 inhibition	-	0.8744	87.44%
CYP2C19 inhibition	-	0.8653	86.53%
CYP2D6 inhibition	-	0.9414	94.14%
CYP1A2 inhibition	-	0.7209	72.09%
CYP2C8 inhibition	-	0.7563	75.63%
CYP inhibitory promiscuity	-	0.6482	64.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6700	67.00%
Carcinogenicity (trinary)	Warning	0.5271	52.71%
Eye corrosion	+	0.5313	53.13%
Eye irritation	+	0.6075	60.75%
Skin irritation	+	0.7473	74.73%
Skin corrosion	-	0.9774	97.74%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7293	72.93%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	+	0.9332	93.32%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.5804	58.04%
Acute Oral Toxicity (c)	III	0.9084	90.84%
Estrogen receptor binding	-	0.8415	84.15%
Androgen receptor binding	-	0.7129	71.29%
Thyroid receptor binding	+	0.5261	52.61%
Glucocorticoid receptor binding	-	0.5508	55.08%
Aromatase binding	-	0.5944	59.44%
PPAR gamma	+	0.6929	69.29%
Honey bee toxicity	-	0.9031	90.31%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.05%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.90%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	85.07%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.96%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.93%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.69%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.93%	97.21%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.90%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.54%	97.09%

Plants that contains it

• Rydingia integrifolia

Cross-Links

• PubChem: 11821759
• LOTUS: LTS0086718
• wikiData: Q105326448