5-(1,2,4a,5-Tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-ene-1,4-diol

Details

• Internal ID: ebd235b8-09c2-4c47-9cb6-345bcd7c318f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: 5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-ene-1,4-diol
• InChI: InChI=1S/C20H34O2/c1-14(10-12-21)17(22)13-20(5)16(3)9-11-19(4)15(2)7-6-8-18(19)20/h7,10,16-18,21-22H,6,8-9,11-13H2,1-5H3
• InChI Key: MNRGUPHQEVIYLM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.47
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.7573	75.73%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Lysosomes	0.5927	59.27%
OATP2B1 inhibitior	-	0.8606	86.06%
OATP1B1 inhibitior	+	0.9098	90.98%
OATP1B3 inhibitior	+	0.9469	94.69%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5593	55.93%
BSEP inhibitior	-	0.5823	58.23%
P-glycoprotein inhibitior	-	0.8367	83.67%
P-glycoprotein substrate	-	0.8385	83.85%
CYP3A4 substrate	+	0.5859	58.59%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.5314	53.14%
CYP2C9 inhibition	-	0.8513	85.13%
CYP2C19 inhibition	-	0.8116	81.16%
CYP2D6 inhibition	-	0.9007	90.07%
CYP1A2 inhibition	-	0.7728	77.28%
CYP2C8 inhibition	-	0.7472	74.72%
CYP inhibitory promiscuity	-	0.5406	54.06%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6558	65.58%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.9748	97.48%
Skin irritation	-	0.6609	66.09%
Skin corrosion	-	0.9767	97.67%
Ames mutagenesis	-	0.7466	74.66%
Human Ether-a-go-go-Related Gene inhibition	+	0.6857	68.57%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6174	61.74%
skin sensitisation	-	0.5387	53.87%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7264	72.64%
Acute Oral Toxicity (c)	III	0.8587	85.87%
Estrogen receptor binding	+	0.6918	69.18%
Androgen receptor binding	-	0.5777	57.77%
Thyroid receptor binding	+	0.7056	70.56%
Glucocorticoid receptor binding	+	0.6894	68.94%
Aromatase binding	+	0.6446	64.46%
PPAR gamma	+	0.6050	60.50%
Honey bee toxicity	-	0.8577	85.77%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9451	94.51%

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	96.18%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.41%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.76%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.67%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.35%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.35%	97.09%
CHEMBL2581	P07339	Cathepsin D	83.78%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.48%	90.24%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.92%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.21%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.67%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.24%	95.89%

Plants that contains it

• Cipadessa baccifera

Cross-Links

• PubChem: 163000164
• LOTUS: LTS0133644
• wikiData: Q105168538