14-(Hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,7,14-triol

Details

• Internal ID: c61b2582-450c-4956-bbd9-d9c11ca9e54d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: 14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,7,14-triol
• InChI: InChI=1S/C20H34O4/c1-17(2)14-6-7-19-8-12(20(24,10-19)11-21)4-5-15(19)18(14,3)9-13(22)16(17)23/h12-16,21-24H,4-11H2,1-3H3
• InChI Key: NESNZFKXFINLSW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₄
• Molecular Weight: 338.50 g/mol
• Exact Mass: 338.24570956 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.08
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9760	97.60%
Caco-2	-	0.6095	60.95%
Blood Brain Barrier	+	0.5385	53.85%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6532	65.32%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.9261	92.61%
OATP1B3 inhibitior	+	0.9406	94.06%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7583	75.83%
BSEP inhibitior	-	0.7621	76.21%
P-glycoprotein inhibitior	-	0.9070	90.70%
P-glycoprotein substrate	-	0.7494	74.94%
CYP3A4 substrate	+	0.6281	62.81%
CYP2C9 substrate	+	0.5973	59.73%
CYP2D6 substrate	-	0.7662	76.62%
CYP3A4 inhibition	-	0.8230	82.30%
CYP2C9 inhibition	-	0.7939	79.39%
CYP2C19 inhibition	-	0.8828	88.28%
CYP2D6 inhibition	-	0.9662	96.62%
CYP1A2 inhibition	-	0.7979	79.79%
CYP2C8 inhibition	-	0.7849	78.49%
CYP inhibitory promiscuity	-	0.9456	94.56%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7665	76.65%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9201	92.01%
Skin irritation	-	0.5967	59.67%
Skin corrosion	-	0.9574	95.74%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5987	59.87%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6489	64.89%
skin sensitisation	-	0.8219	82.19%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6365	63.65%
Acute Oral Toxicity (c)	III	0.6462	64.62%
Estrogen receptor binding	+	0.8410	84.10%
Androgen receptor binding	-	0.4882	48.82%
Thyroid receptor binding	+	0.6095	60.95%
Glucocorticoid receptor binding	+	0.7578	75.78%
Aromatase binding	+	0.7645	76.45%
PPAR gamma	-	0.6116	61.16%
Honey bee toxicity	-	0.8880	88.80%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9380	93.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.68%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.89%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.88%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.99%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.38%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.63%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.73%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	86.05%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.43%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.66%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.09%	95.50%
CHEMBL2996	Q05655	Protein kinase C delta	81.94%	97.79%

Plants that contains it

• Rubus corchorifolius

Cross-Links

• PubChem: 163047776
• LOTUS: LTS0002086
• wikiData: Q105178160