13-(Hydroxymethyl)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde

Details

• Internal ID: 7911d49b-bc73-4985-a001-c18320f5a10a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 13-(hydroxymethyl)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
• InChI: InChI=1S/C20H30O3/c1-17(12-21)6-3-7-18(2)14(17)4-8-19-10-16(23)20(11-19,13-22)9-5-15(18)19/h12,14-15,22H,3-11,13H2,1-2H3
• InChI Key: UMVIJKMALQMIIB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.53
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	+	0.7212	72.12%
Blood Brain Barrier	+	0.6935	69.35%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8032	80.32%
OATP2B1 inhibitior	-	0.8618	86.18%
OATP1B1 inhibitior	+	0.8927	89.27%
OATP1B3 inhibitior	+	0.9656	96.56%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.7111	71.11%
BSEP inhibitior	+	0.6673	66.73%
P-glycoprotein inhibitior	-	0.8371	83.71%
P-glycoprotein substrate	-	0.8162	81.62%
CYP3A4 substrate	+	0.5755	57.55%
CYP2C9 substrate	-	0.8084	80.84%
CYP2D6 substrate	-	0.7959	79.59%
CYP3A4 inhibition	-	0.8593	85.93%
CYP2C9 inhibition	-	0.6847	68.47%
CYP2C19 inhibition	-	0.8568	85.68%
CYP2D6 inhibition	-	0.9590	95.90%
CYP1A2 inhibition	-	0.8136	81.36%
CYP2C8 inhibition	-	0.8623	86.23%
CYP inhibitory promiscuity	-	0.9463	94.63%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6390	63.90%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9286	92.86%
Skin irritation	-	0.6663	66.63%
Skin corrosion	-	0.9419	94.19%
Ames mutagenesis	-	0.5954	59.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3850	38.50%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.7348	73.48%
skin sensitisation	-	0.8999	89.99%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.4534	45.34%
Acute Oral Toxicity (c)	III	0.4874	48.74%
Estrogen receptor binding	+	0.7915	79.15%
Androgen receptor binding	+	0.6478	64.78%
Thyroid receptor binding	+	0.7108	71.08%
Glucocorticoid receptor binding	+	0.7518	75.18%
Aromatase binding	+	0.6904	69.04%
PPAR gamma	-	0.5657	56.57%
Honey bee toxicity	-	0.9329	93.29%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9664	96.64%

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	95.80%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.04%	91.11%
CHEMBL3524	P56524	Histone deacetylase 4	89.84%	92.97%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.07%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.74%	93.04%
CHEMBL2581	P07339	Cathepsin D	87.75%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.63%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.50%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.57%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.03%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.94%	93.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.42%	96.09%
CHEMBL3012	Q13946	Phosphodiesterase 7A	81.40%	99.29%

Plants that contains it

• Bruguiera gymnorhiza

Cross-Links

• PubChem: 72829558
• LOTUS: LTS0136188
• wikiData: Q105275765