6,12,16-Trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-11,13-diol

Details

• Internal ID: 039bffe5-16fe-4e34-8515-3f65b5b7360c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-ene-11,13-diol
• InChI: InChI=1S/C20H32O2/c1-12-6-5-7-13(2)16-11-18(22)20(4)17(21)10-15(9-8-12)14(3)19(16)20/h12,16-19,21-22H,2,5-11H2,1,3-4H3
• InChI Key: FEXKLZKJWJGBAY-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): 40.50 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 4.23
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9911	99.11%
Caco-2	+	0.6776	67.76%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.7462	74.62%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.8592	85.92%
OATP1B3 inhibitior	+	0.9294	92.94%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9094	90.94%
P-glycoprotein inhibitior	-	0.7454	74.54%
P-glycoprotein substrate	-	0.7046	70.46%
CYP3A4 substrate	+	0.6023	60.23%
CYP2C9 substrate	-	0.6107	61.07%
CYP2D6 substrate	-	0.7212	72.12%
CYP3A4 inhibition	-	0.8562	85.62%
CYP2C9 inhibition	-	0.8426	84.26%
CYP2C19 inhibition	-	0.7940	79.40%
CYP2D6 inhibition	-	0.9358	93.58%
CYP1A2 inhibition	-	0.6149	61.49%
CYP2C8 inhibition	-	0.6512	65.12%
CYP inhibitory promiscuity	-	0.7873	78.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5182	51.82%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.7761	77.61%
Skin irritation	+	0.6433	64.33%
Skin corrosion	-	0.9341	93.41%
Ames mutagenesis	-	0.7764	77.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.3878	38.78%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5928	59.28%
skin sensitisation	-	0.6045	60.45%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.6400	64.00%
Acute Oral Toxicity (c)	I	0.5125	51.25%
Estrogen receptor binding	+	0.6539	65.39%
Androgen receptor binding	+	0.5552	55.52%
Thyroid receptor binding	+	0.6829	68.29%
Glucocorticoid receptor binding	+	0.7499	74.99%
Aromatase binding	-	0.5091	50.91%
PPAR gamma	-	0.7644	76.44%
Honey bee toxicity	-	0.8542	85.42%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9682	96.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	91.84%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.41%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.14%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.22%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.21%	91.11%
CHEMBL325	Q13547	Histone deacetylase 1	88.04%	95.92%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	87.42%	86.00%
CHEMBL206	P03372	Estrogen receptor alpha	84.68%	97.64%
CHEMBL2581	P07339	Cathepsin D	84.14%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.01%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.62%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	82.50%	91.49%
CHEMBL217	P14416	Dopamine D2 receptor	80.49%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.38%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72801597
• LOTUS: LTS0235700
• wikiData: Q104994258