(1R,3S,4S,7R,8E,11S,12R,13S,16S)-1,4,16-trimethyl-6-oxo-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-ene-8-carbaldehyde

Details

• Internal ID: c1fbc352-2a96-4e4a-aff0-6656e67d28b9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: (1R,3S,4S,7R,8E,11S,12R,13S,16S)-1,4,16-trimethyl-6-oxo-13-prop-1-en-2-yltetracyclo[9.7.0.03,7.012,16]octadec-8-ene-8-carbaldehyde
• InChI: InChI=1S/C25H36O2/c1-15(2)18-8-9-24(4)10-11-25(5)13-19-16(3)12-21(27)22(19)17(14-26)6-7-20(25)23(18)24/h6,14,16,18-20,22-23H,1,7-13H2,2-5H3/b17-6-/t16-,18+,19-,20-,22-,23+,24-,25+/m0/s1
• InChI Key: XAYQASOMEVLRKN-VEIOEBEKSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₂
• Molecular Weight: 368.60 g/mol
• Exact Mass: 368.271530387 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 5.77
• 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	+	0.9966	99.66%
Caco-2	+	0.5783	57.83%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5152	51.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8232	82.32%
OATP1B3 inhibitior	+	0.9118	91.18%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.5741	57.41%
P-glycoprotein inhibitior	-	0.4399	43.99%
P-glycoprotein substrate	-	0.5413	54.13%
CYP3A4 substrate	+	0.6548	65.48%
CYP2C9 substrate	-	0.8329	83.29%
CYP2D6 substrate	-	0.8689	86.89%
CYP3A4 inhibition	-	0.8257	82.57%
CYP2C9 inhibition	-	0.8783	87.83%
CYP2C19 inhibition	-	0.7271	72.71%
CYP2D6 inhibition	-	0.9490	94.90%
CYP1A2 inhibition	-	0.8010	80.10%
CYP2C8 inhibition	+	0.5066	50.66%
CYP inhibitory promiscuity	-	0.9227	92.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4903	49.03%
Eye corrosion	-	0.9598	95.98%
Eye irritation	-	0.9430	94.30%
Skin irritation	+	0.6293	62.93%
Skin corrosion	-	0.9703	97.03%
Ames mutagenesis	-	0.7670	76.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7923	79.23%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5223	52.23%
skin sensitisation	+	0.7670	76.70%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.7118	71.18%
Acute Oral Toxicity (c)	III	0.8177	81.77%
Estrogen receptor binding	+	0.7628	76.28%
Androgen receptor binding	+	0.6720	67.20%
Thyroid receptor binding	+	0.6402	64.02%
Glucocorticoid receptor binding	+	0.8791	87.91%
Aromatase binding	+	0.6037	60.37%
PPAR gamma	-	0.5657	56.57%
Honey bee toxicity	-	0.7440	74.40%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9830	98.30%

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	96.05%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	93.28%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.81%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.89%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.59%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.01%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	87.55%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.17%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.85%	86.33%
CHEMBL1902	P62942	FK506-binding protein 1A	85.32%	97.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.63%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.99%	93.40%
CHEMBL1871	P10275	Androgen Receptor	83.46%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.73%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163186010
• LOTUS: LTS0098173
• wikiData: Q105324232