[5-(Hydroxymethyl)-5,9-dimethyl-13-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl acetate

Details

• Internal ID: 0c024824-f953-42ae-8401-dc38bf2696a8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [5-(hydroxymethyl)-5,9-dimethyl-13-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl acetate
• InChI: InChI=1S/C22H34O3/c1-16(24)25-15-21-9-5-18-20(3)8-4-7-19(2,14-23)17(20)6-10-22(18,13-21)12-11-21/h11-12,17-18,23H,4-10,13-15H2,1-3H3
• InChI Key: UZCNEKYYWBFMSI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₃
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.25079494 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 4.49
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9896	98.96%
Caco-2	+	0.5731	57.31%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5128	51.28%
OATP2B1 inhibitior	-	0.8656	86.56%
OATP1B1 inhibitior	+	0.8331	83.31%
OATP1B3 inhibitior	+	0.8664	86.64%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.9193	91.93%
P-glycoprotein inhibitior	-	0.7749	77.49%
P-glycoprotein substrate	-	0.8011	80.11%
CYP3A4 substrate	+	0.6443	64.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8629	86.29%
CYP3A4 inhibition	-	0.8496	84.96%
CYP2C9 inhibition	+	0.5518	55.18%
CYP2C19 inhibition	-	0.5826	58.26%
CYP2D6 inhibition	-	0.9073	90.73%
CYP1A2 inhibition	-	0.7747	77.47%
CYP2C8 inhibition	+	0.4861	48.61%
CYP inhibitory promiscuity	-	0.7764	77.64%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6384	63.84%
Eye corrosion	-	0.9615	96.15%
Eye irritation	-	0.9247	92.47%
Skin irritation	-	0.8180	81.80%
Skin corrosion	-	0.9808	98.08%
Ames mutagenesis	-	0.6478	64.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.3793	37.93%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6851	68.51%
skin sensitisation	-	0.6963	69.63%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5281	52.81%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7105	71.05%
Acute Oral Toxicity (c)	III	0.6738	67.38%
Estrogen receptor binding	+	0.8860	88.60%
Androgen receptor binding	+	0.6201	62.01%
Thyroid receptor binding	+	0.6362	63.62%
Glucocorticoid receptor binding	+	0.8624	86.24%
Aromatase binding	+	0.7400	74.00%
PPAR gamma	-	0.5392	53.92%
Honey bee toxicity	-	0.8109	81.09%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9955	99.55%

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	97.35%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.10%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.33%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.73%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.70%	82.69%
CHEMBL2581	P07339	Cathepsin D	86.91%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.13%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.92%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	84.62%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.77%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.14%	96.61%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.88%	92.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.45%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.38%	95.89%
CHEMBL5028	O14672	ADAM10	81.24%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.62%	100.00%

Plants that contains it

• Fabiana australis

Cross-Links

• PubChem: 163031937
• LOTUS: LTS0149089
• wikiData: Q105282109