methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate

Details

• Internal ID: fc5a8714-fd4e-4c05-82c8-8d853f9d5788
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: methyl (6E,10Z,14E,15aS)-3,6,14-trimethyl-2,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate
• InChI: InChI=1S/C21H30O3/c1-15-7-5-9-18(21(22)23-4)10-6-8-16(2)13-20-19(12-11-15)17(3)14-24-20/h7,10,13,20H,5-6,8-9,11-12,14H2,1-4H3/b15-7+,16-13+,18-10-/t20-/m0/s1
• InChI Key: UMWCCWVWWMKNLD-PJYZZHRXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₃
• Molecular Weight: 330.50 g/mol
• Exact Mass: 330.21949481 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 5.05
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.8265	82.65%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5283	52.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9267	92.67%
OATP1B3 inhibitior	+	0.9644	96.44%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9138	91.38%
P-glycoprotein inhibitior	+	0.6777	67.77%
P-glycoprotein substrate	-	0.8215	82.15%
CYP3A4 substrate	+	0.6049	60.49%
CYP2C9 substrate	+	0.5928	59.28%
CYP2D6 substrate	-	0.8739	87.39%
CYP3A4 inhibition	-	0.8205	82.05%
CYP2C9 inhibition	-	0.7378	73.78%
CYP2C19 inhibition	-	0.7588	75.88%
CYP2D6 inhibition	-	0.8875	88.75%
CYP1A2 inhibition	+	0.6437	64.37%
CYP2C8 inhibition	-	0.5781	57.81%
CYP inhibitory promiscuity	-	0.7119	71.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6091	60.91%
Eye corrosion	-	0.9069	90.69%
Eye irritation	-	0.7853	78.53%
Skin irritation	-	0.7069	70.69%
Skin corrosion	-	0.9701	97.01%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3988	39.88%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.6409	64.09%
skin sensitisation	-	0.6555	65.55%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.6458	64.58%
Acute Oral Toxicity (c)	III	0.6496	64.96%
Estrogen receptor binding	-	0.8064	80.64%
Androgen receptor binding	-	0.6074	60.74%
Thyroid receptor binding	-	0.5451	54.51%
Glucocorticoid receptor binding	+	0.5387	53.87%
Aromatase binding	-	0.6776	67.76%
PPAR gamma	+	0.6778	67.78%
Honey bee toxicity	-	0.8394	83.94%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9714	97.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.90%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.26%	91.11%
CHEMBL4208	P20618	Proteasome component C5	85.55%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	82.29%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.87%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.23%	94.45%
CHEMBL5028	O14672	ADAM10	81.12%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.77%	99.17%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.73%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10359306
• LOTUS: LTS0097467
• wikiData: Q105275790