1,5,11-Trimethyl-8-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol

Details

• Internal ID: 10ca1ba7-df73-4e70-8c1a-3af79a752de8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids
• IUPAC Name: 1,5,11-trimethyl-8-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol
• InChI: InChI=1S/C20H32O2/c1-14(2)17-10-8-15(3)9-11-19-20(5,22-19)12-6-7-16(4)18(21)13-17/h7-8,17-19,21H,1,6,9-13H2,2-5H3
• InChI Key: HHMNSEUJBOVFCF-UHFFFAOYSA-N
• Popularity: 0 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): 32.80 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.94
• 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	+	0.9895	98.95%
Caco-2	+	0.7197	71.97%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.5934	59.34%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9496	94.96%
OATP1B3 inhibitior	+	0.9558	95.58%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.5882	58.82%
P-glycoprotein inhibitior	-	0.8168	81.68%
P-glycoprotein substrate	-	0.6295	62.95%
CYP3A4 substrate	+	0.6058	60.58%
CYP2C9 substrate	-	0.6219	62.19%
CYP2D6 substrate	-	0.6974	69.74%
CYP3A4 inhibition	-	0.6364	63.64%
CYP2C9 inhibition	-	0.6557	65.57%
CYP2C19 inhibition	-	0.5308	53.08%
CYP2D6 inhibition	-	0.9355	93.55%
CYP1A2 inhibition	+	0.6984	69.84%
CYP2C8 inhibition	+	0.4732	47.32%
CYP inhibitory promiscuity	-	0.9185	91.85%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5908	59.08%
Eye corrosion	-	0.9700	97.00%
Eye irritation	-	0.8022	80.22%
Skin irritation	+	0.5632	56.32%
Skin corrosion	-	0.9340	93.40%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6886	68.86%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.6053	60.53%
skin sensitisation	+	0.5200	52.00%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5388	53.88%
Acute Oral Toxicity (c)	III	0.7758	77.58%
Estrogen receptor binding	+	0.6799	67.99%
Androgen receptor binding	-	0.5795	57.95%
Thyroid receptor binding	+	0.5361	53.61%
Glucocorticoid receptor binding	+	0.6681	66.81%
Aromatase binding	+	0.6576	65.76%
PPAR gamma	+	0.6322	63.22%
Honey bee toxicity	-	0.8544	85.44%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9003	90.03%

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	94.82%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.84%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.07%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.77%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.32%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.93%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.69%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.78%	95.89%
CHEMBL230	P35354	Cyclooxygenase-2	83.32%	89.63%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.23%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.79%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.90%	95.56%
CHEMBL4208	P20618	Proteasome component C5	80.58%	90.00%
CHEMBL1871	P10275	Androgen Receptor	80.01%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85257415
• LOTUS: LTS0239365
• wikiData: Q105028382