Methyl 5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enoate

Details

• Internal ID: 1460a954-e666-4037-9da2-fbea17a2576c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: methyl 5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enoate
• InChI: InChI=1S/C21H34O2/c1-15(14-19(22)23-6)10-12-20(4)17(3)11-13-21(5)16(2)8-7-9-18(20)21/h8,14,17-18H,7,9-13H2,1-6H3
• InChI Key: ULUVTDOVIRYSSF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₄O₂
• Molecular Weight: 318.50 g/mol
• Exact Mass: 318.255880323 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 5.68
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.8295	82.95%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.3997	39.97%
OATP2B1 inhibitior	-	0.8652	86.52%
OATP1B1 inhibitior	+	0.9100	91.00%
OATP1B3 inhibitior	-	0.2603	26.03%
MATE1 inhibitior	+	0.5200	52.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.4501	45.01%
P-glycoprotein inhibitior	+	0.6221	62.21%
P-glycoprotein substrate	-	0.7646	76.46%
CYP3A4 substrate	+	0.6354	63.54%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	-	0.9117	91.17%
CYP3A4 inhibition	-	0.8939	89.39%
CYP2C9 inhibition	-	0.7530	75.30%
CYP2C19 inhibition	-	0.5204	52.04%
CYP2D6 inhibition	-	0.9357	93.57%
CYP1A2 inhibition	-	0.8252	82.52%
CYP2C8 inhibition	-	0.5883	58.83%
CYP inhibitory promiscuity	-	0.5584	55.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7920	79.20%
Carcinogenicity (trinary)	Non-required	0.5679	56.79%
Eye corrosion	-	0.9812	98.12%
Eye irritation	-	0.8281	82.81%
Skin irritation	-	0.6972	69.72%
Skin corrosion	-	0.9917	99.17%
Ames mutagenesis	-	0.7320	73.20%
Human Ether-a-go-go-Related Gene inhibition	+	0.8980	89.80%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5584	55.84%
skin sensitisation	+	0.5351	53.51%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6382	63.82%
Acute Oral Toxicity (c)	III	0.8336	83.36%
Estrogen receptor binding	+	0.7960	79.60%
Androgen receptor binding	+	0.6465	64.65%
Thyroid receptor binding	+	0.7610	76.10%
Glucocorticoid receptor binding	+	0.6804	68.04%
Aromatase binding	+	0.6566	65.66%
PPAR gamma	+	0.5807	58.07%
Honey bee toxicity	-	0.8305	83.05%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	99.33%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.98%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.21%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.43%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.05%	97.25%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.16%	91.07%
CHEMBL2581	P07339	Cathepsin D	83.69%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.63%	97.09%
CHEMBL5028	O14672	ADAM10	82.99%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.76%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	81.75%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.33%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.15%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.78%	100.00%

Plants that contains it

• Aristolochia esperanzae

Cross-Links

• PubChem: 163025469
• LOTUS: LTS0262626
• wikiData: Q105275361