Cyclolobatriene

Details

• Internal ID: 3ca836e2-8d12-41d9-a1a9-d296c434e06b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-[(2R)-5-[(1S,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-3,6-dihydro-2H-pyran-2-yl]propan-2-ol
• SMILES (Canonical): CC1=CCCC(=CCC(CC1)C2=CCC(OC2)C(C)(C)O)C
• SMILES (Isomeric): C/C/1=C\CC/C(=C/C[C@H](CC1)C2=CC[C@@H](OC2)C(C)(C)O)/C
• InChI: InChI=1S/C20H32O2/c1-15-6-5-7-16(2)9-11-17(10-8-15)18-12-13-19(22-14-18)20(3,4)21/h6,9,12,17,19,21H,5,7-8,10-11,13-14H2,1-4H3/b15-6+,16-9+/t17-,19+/m0/s1
• InChI Key: QYYYSRKHZDULBG-ZGEIHLPNSA-N
• Popularity: 1 reference 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): 29.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 4.95
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CHEMBL1929558

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9883	98.83%
Caco-2	+	0.8178	81.78%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7153	71.53%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.9576	95.76%
OATP1B3 inhibitior	+	0.9361	93.61%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.7708	77.08%
P-glycoprotein inhibitior	-	0.7289	72.89%
P-glycoprotein substrate	-	0.8166	81.66%
CYP3A4 substrate	+	0.5128	51.28%
CYP2C9 substrate	-	0.7786	77.86%
CYP2D6 substrate	-	0.7674	76.74%
CYP3A4 inhibition	-	0.8386	83.86%
CYP2C9 inhibition	-	0.6342	63.42%
CYP2C19 inhibition	-	0.6398	63.98%
CYP2D6 inhibition	-	0.9152	91.52%
CYP1A2 inhibition	-	0.7119	71.19%
CYP2C8 inhibition	-	0.6076	60.76%
CYP inhibitory promiscuity	-	0.7462	74.62%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.6020	60.20%
Eye corrosion	-	0.9538	95.38%
Eye irritation	-	0.9388	93.88%
Skin irritation	-	0.6948	69.48%
Skin corrosion	-	0.9632	96.32%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7119	71.19%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.4807	48.07%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.7776	77.76%
Acute Oral Toxicity (c)	III	0.6567	65.67%
Estrogen receptor binding	+	0.6355	63.55%
Androgen receptor binding	-	0.6848	68.48%
Thyroid receptor binding	+	0.7161	71.61%
Glucocorticoid receptor binding	+	0.6695	66.95%
Aromatase binding	-	0.5886	58.86%
PPAR gamma	+	0.8302	83.02%
Honey bee toxicity	-	0.9325	93.25%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8321	83.21%

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	96.60%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.20%	91.11%
CHEMBL2581	P07339	Cathepsin D	84.07%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.21%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.83%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.67%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	81.30%	94.73%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.02%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56951444
• LOTUS: LTS0020569
• wikiData: Q105022977