2-[2-[7-Hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol

Details

• Internal ID: 273a586a-00d2-4d6e-8d06-015e408d1187
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-[2-[7-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]but-2-ene-1,4-diol
• InChI: InChI=1S/C20H34O4/c1-19(2)10-16(24)11-20(3)17(6-4-14(12-22)8-9-21)15(13-23)5-7-18(19)20/h5,8,16-18,21-24H,4,6-7,9-13H2,1-3H3
• InChI Key: HSBZCMPCYVPQSX-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: 1.80
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 4
• 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	+	0.9887	98.87%
Caco-2	+	0.6430	64.30%
Blood Brain Barrier	+	0.5135	51.35%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6755	67.55%
OATP2B1 inhibitior	-	0.8630	86.30%
OATP1B1 inhibitior	+	0.8594	85.94%
OATP1B3 inhibitior	+	0.9149	91.49%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5384	53.84%
BSEP inhibitior	-	0.7016	70.16%
P-glycoprotein inhibitior	-	0.8401	84.01%
P-glycoprotein substrate	-	0.6431	64.31%
CYP3A4 substrate	+	0.5970	59.70%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.6785	67.85%
CYP2C9 inhibition	-	0.9192	91.92%
CYP2C19 inhibition	-	0.9107	91.07%
CYP2D6 inhibition	-	0.9284	92.84%
CYP1A2 inhibition	-	0.9305	93.05%
CYP2C8 inhibition	-	0.6417	64.17%
CYP inhibitory promiscuity	-	0.8438	84.38%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7138	71.38%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9456	94.56%
Skin irritation	-	0.6694	66.94%
Skin corrosion	-	0.9715	97.15%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4835	48.35%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.7226	72.26%
skin sensitisation	-	0.6856	68.56%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6936	69.36%
Acute Oral Toxicity (c)	III	0.7540	75.40%
Estrogen receptor binding	+	0.7362	73.62%
Androgen receptor binding	+	0.5566	55.66%
Thyroid receptor binding	+	0.6788	67.88%
Glucocorticoid receptor binding	+	0.8330	83.30%
Aromatase binding	+	0.7073	70.73%
PPAR gamma	+	0.5464	54.64%
Honey bee toxicity	-	0.7882	78.82%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9726	97.26%

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	96.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.09%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.10%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.03%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.88%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.46%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.32%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.54%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	80.75%	90.17%
CHEMBL2581	P07339	Cathepsin D	80.21%	98.95%

Plants that contains it

• Baccharis sulcata

Cross-Links

• PubChem: 162899346
• LOTUS: LTS0248686
• wikiData: Q105032950