14-(Hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-4-en-6-one

Details

• Internal ID: 9dc73e01-cb12-44e6-a937-543a1783b6eb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-4-en-6-one
• InChI: InChI=1S/C19H28O2/c1-12-15-5-8-19-9-13(14(10-19)11-20)3-4-17(19)18(15,2)7-6-16(12)21/h13-14,17,20H,3-11H2,1-2H3
• InChI Key: OUVJYKGXRDAJAR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₂
• Molecular Weight: 288.40 g/mol
• Exact Mass: 288.208930132 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.88
• 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	+	1.0000	100.00%
Caco-2	+	0.7666	76.66%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7296	72.96%
OATP2B1 inhibitior	-	0.8613	86.13%
OATP1B1 inhibitior	+	0.8726	87.26%
OATP1B3 inhibitior	+	0.9618	96.18%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.6587	65.87%
BSEP inhibitior	+	0.7565	75.65%
P-glycoprotein inhibitior	-	0.7577	75.77%
P-glycoprotein substrate	-	0.8058	80.58%
CYP3A4 substrate	+	0.6190	61.90%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	-	0.8767	87.67%
CYP3A4 inhibition	-	0.8849	88.49%
CYP2C9 inhibition	-	0.8442	84.42%
CYP2C19 inhibition	-	0.7347	73.47%
CYP2D6 inhibition	-	0.9215	92.15%
CYP1A2 inhibition	-	0.8271	82.71%
CYP2C8 inhibition	-	0.7943	79.43%
CYP inhibitory promiscuity	-	0.7765	77.65%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5654	56.54%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.8357	83.57%
Skin irritation	-	0.6120	61.20%
Skin corrosion	-	0.9659	96.59%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4753	47.53%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5563	55.63%
skin sensitisation	-	0.7496	74.96%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7000	70.00%
Acute Oral Toxicity (c)	III	0.6486	64.86%
Estrogen receptor binding	+	0.6725	67.25%
Androgen receptor binding	+	0.5325	53.25%
Thyroid receptor binding	+	0.6127	61.27%
Glucocorticoid receptor binding	+	0.6879	68.79%
Aromatase binding	+	0.5720	57.20%
PPAR gamma	+	0.5624	56.24%
Honey bee toxicity	-	0.8979	89.79%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9822	98.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	92.93%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.31%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.51%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.28%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.08%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.80%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.58%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.46%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.42%	94.75%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.64%	93.04%
CHEMBL259	P32245	Melanocortin receptor 4	83.61%	95.38%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.32%	93.00%

Plants that contains it

• Antennaria geyeri

Cross-Links

• PubChem: 72796799
• LOTUS: LTS0155927
• wikiData: Q105200461