2-[5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-1-en-3-yl]oxyoxane-3,4,5-triol

Details

• Internal ID: 1a7ad3e3-a3f4-4806-9643-8e4696408e5a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-[5-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-1-en-3-yl]oxyoxane-3,4,5-triol
• InChI: InChI=1S/C25H44O6/c1-7-23(4,31-21-20(28)19(27)16(26)15-30-21)13-9-18-24(5)12-8-11-22(2,3)17(24)10-14-25(18,6)29/h7,16-21,26-29H,1,8-15H2,2-6H3
• InChI Key: IWSLLWVEHDTIGC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₄O₆
• Molecular Weight: 440.60 g/mol
• Exact Mass: 440.31378912 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.16
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7171	71.71%
Caco-2	-	0.7107	71.07%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7084	70.84%
OATP2B1 inhibitior	-	0.5737	57.37%
OATP1B1 inhibitior	+	0.8394	83.94%
OATP1B3 inhibitior	+	0.8659	86.59%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7292	72.92%
BSEP inhibitior	-	0.6410	64.10%
P-glycoprotein inhibitior	-	0.6030	60.30%
P-glycoprotein substrate	-	0.7518	75.18%
CYP3A4 substrate	+	0.6752	67.52%
CYP2C9 substrate	-	0.7878	78.78%
CYP2D6 substrate	-	0.8346	83.46%
CYP3A4 inhibition	-	0.7436	74.36%
CYP2C9 inhibition	-	0.8260	82.60%
CYP2C19 inhibition	-	0.7690	76.90%
CYP2D6 inhibition	-	0.9532	95.32%
CYP1A2 inhibition	-	0.8038	80.38%
CYP2C8 inhibition	+	0.6043	60.43%
CYP inhibitory promiscuity	-	0.9494	94.94%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7433	74.33%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9463	94.63%
Skin irritation	-	0.6388	63.88%
Skin corrosion	-	0.9448	94.48%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7095	70.95%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6797	67.97%
skin sensitisation	-	0.8755	87.55%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.8367	83.67%
Acute Oral Toxicity (c)	III	0.5915	59.15%
Estrogen receptor binding	+	0.6659	66.59%
Androgen receptor binding	+	0.5213	52.13%
Thyroid receptor binding	+	0.5646	56.46%
Glucocorticoid receptor binding	+	0.7318	73.18%
Aromatase binding	+	0.6958	69.58%
PPAR gamma	+	0.5287	52.87%
Honey bee toxicity	-	0.7637	76.37%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9761	97.61%

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	99.67%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.29%	91.11%
CHEMBL325	Q13547	Histone deacetylase 1	96.14%	95.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.08%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.37%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.94%	95.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.79%	92.94%
CHEMBL226	P30542	Adenosine A1 receptor	89.46%	95.93%
CHEMBL2581	P07339	Cathepsin D	88.98%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	88.94%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.62%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.09%	91.07%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.91%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.24%	100.00%
CHEMBL233	P35372	Mu opioid receptor	86.03%	97.93%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.09%	91.03%
CHEMBL206	P03372	Estrogen receptor alpha	84.45%	97.64%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	84.26%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.95%	97.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.83%	95.50%
CHEMBL1902	P62942	FK506-binding protein 1A	83.35%	97.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.45%	94.45%
CHEMBL259	P32245	Melanocortin receptor 4	81.30%	95.38%
CHEMBL1951	P21397	Monoamine oxidase A	80.99%	91.49%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.87%	91.24%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.85%	92.62%
CHEMBL4040	P28482	MAP kinase ERK2	80.60%	83.82%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.11%	96.38%

Plants that contains it

• Conyza trihecatactis

Cross-Links

• PubChem: 162896219
• LOTUS: LTS0017734
• wikiData: Q105121840