(1S,3E,7E,11S,12S)-1-hydroxy-4,8,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,7-diene-12-carbaldehyde

Details

• Internal ID: a178a44f-7da3-4a5c-8e6b-997123908eaf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,3E,7E,11S,12S)-1-hydroxy-4,8,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,7-diene-12-carbaldehyde
• InChI: InChI=1S/C20H32O2/c1-15-6-5-7-16(2)10-12-20(22)13-11-17(14-21)18(9-8-15)19(20,3)4/h6,10,14,17-18,22H,5,7-9,11-13H2,1-4H3/b15-6+,16-10+/t17-,18+,20-/m1/s1
• InChI Key: ACSJCLMHEPTWRN-VZYHDPQISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.83
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7326	73.26%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7396	73.96%
OATP2B1 inhibitior	-	0.8623	86.23%
OATP1B1 inhibitior	+	0.9428	94.28%
OATP1B3 inhibitior	+	0.9706	97.06%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.7644	76.44%
P-glycoprotein inhibitior	-	0.8452	84.52%
P-glycoprotein substrate	-	0.9031	90.31%
CYP3A4 substrate	+	0.5924	59.24%
CYP2C9 substrate	-	0.7896	78.96%
CYP2D6 substrate	-	0.8361	83.61%
CYP3A4 inhibition	-	0.7715	77.15%
CYP2C9 inhibition	-	0.8476	84.76%
CYP2C19 inhibition	-	0.7586	75.86%
CYP2D6 inhibition	-	0.9472	94.72%
CYP1A2 inhibition	-	0.8014	80.14%
CYP2C8 inhibition	-	0.6490	64.90%
CYP inhibitory promiscuity	-	0.9069	90.69%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5512	55.12%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9491	94.91%
Skin irritation	+	0.7553	75.53%
Skin corrosion	-	0.9708	97.08%
Ames mutagenesis	-	0.7870	78.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5928	59.28%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5058	50.58%
skin sensitisation	+	0.7340	73.40%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7014	70.14%
Acute Oral Toxicity (c)	III	0.7878	78.78%
Estrogen receptor binding	+	0.7760	77.60%
Androgen receptor binding	-	0.5248	52.48%
Thyroid receptor binding	+	0.6630	66.30%
Glucocorticoid receptor binding	+	0.7501	75.01%
Aromatase binding	-	0.5055	50.55%
PPAR gamma	+	0.7205	72.05%
Honey bee toxicity	-	0.9056	90.56%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9735	97.35%

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	95.32%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.06%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.61%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.28%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.82%	100.00%
CHEMBL1871	P10275	Androgen Receptor	89.34%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.63%	97.09%
CHEMBL4208	P20618	Proteasome component C5	81.05%	90.00%

Plants that contains it

• Jackiella javanica

Cross-Links

• PubChem: 102408591
• LOTUS: LTS0209881
• wikiData: Q104909267