[2,6-Dihydroxy-5-(hydroxymethyl)-5,9,13-trimethyl-16-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] acetate

Details

• Internal ID: 3d7f8786-1dd9-4af2-907a-96f73c40141a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [2,6-dihydroxy-5-(hydroxymethyl)-5,9,13-trimethyl-16-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] acetate
• InChI: InChI=1S/C22H34O5/c1-13(24)27-18-19(2)7-5-14-20(3)8-6-16(25)21(4,12-23)15(20)11-17(26)22(14,18)10-9-19/h9-10,14-18,23,25-26H,5-8,11-12H2,1-4H3
• InChI Key: SDTBVAOPLRNVMA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₅
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.24062418 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.43
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9724	97.24%
Caco-2	-	0.5354	53.54%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6883	68.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8875	88.75%
OATP1B3 inhibitior	+	0.8621	86.21%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7635	76.35%
BSEP inhibitior	+	0.7368	73.68%
P-glycoprotein inhibitior	-	0.6960	69.60%
P-glycoprotein substrate	-	0.7736	77.36%
CYP3A4 substrate	+	0.6801	68.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8575	85.75%
CYP3A4 inhibition	-	0.8589	85.89%
CYP2C9 inhibition	-	0.7380	73.80%
CYP2C19 inhibition	-	0.8378	83.78%
CYP2D6 inhibition	-	0.9586	95.86%
CYP1A2 inhibition	-	0.8277	82.77%
CYP2C8 inhibition	-	0.7741	77.41%
CYP inhibitory promiscuity	-	0.8805	88.05%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7327	73.27%
Eye corrosion	-	0.9940	99.40%
Eye irritation	-	0.9527	95.27%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9610	96.10%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4474	44.74%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.7325	73.25%
skin sensitisation	-	0.9180	91.80%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7368	73.68%
Acute Oral Toxicity (c)	III	0.4524	45.24%
Estrogen receptor binding	+	0.8702	87.02%
Androgen receptor binding	+	0.6362	63.62%
Thyroid receptor binding	+	0.7294	72.94%
Glucocorticoid receptor binding	+	0.8253	82.53%
Aromatase binding	+	0.7584	75.84%
PPAR gamma	+	0.5598	55.98%
Honey bee toxicity	-	0.7105	71.05%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9836	98.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.11%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.29%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.54%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.55%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.94%	82.69%
CHEMBL2581	P07339	Cathepsin D	87.61%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.45%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.43%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	85.69%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.27%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.21%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.54%	89.00%

Plants that contains it

• Sideritis pusilla

Cross-Links

• PubChem: 162897108
• LOTUS: LTS0245896
• wikiData: Q105250824