[6,10-Bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate

Details

• Internal ID: 1a084a7c-8d48-4066-9d49-6741b1293cf5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: [6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
• InChI: InChI=1S/C20H26O6/c1-4-12(2)19(23)25-16-8-14(10-21)6-5-7-15(11-22)9-17-18(16)13(3)20(24)26-17/h4,6,9,16-18,21-22H,3,5,7-8,10-11H2,1-2H3
• InChI Key: NTVXUOCTXZYKAY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₆
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.17293854 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.98
• H-Bond Acceptor: 6
• 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	+	0.9249	92.49%
Caco-2	-	0.6136	61.36%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8365	83.65%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8889	88.89%
OATP1B3 inhibitior	+	0.9550	95.50%
MATE1 inhibitior	-	0.8012	80.12%
OCT2 inhibitior	-	0.7320	73.20%
BSEP inhibitior	+	0.5881	58.81%
P-glycoprotein inhibitior	-	0.5903	59.03%
P-glycoprotein substrate	-	0.7183	71.83%
CYP3A4 substrate	+	0.6073	60.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8868	88.68%
CYP3A4 inhibition	-	0.8016	80.16%
CYP2C9 inhibition	-	0.8866	88.66%
CYP2C19 inhibition	-	0.8260	82.60%
CYP2D6 inhibition	-	0.8996	89.96%
CYP1A2 inhibition	-	0.6793	67.93%
CYP2C8 inhibition	-	0.7149	71.49%
CYP inhibitory promiscuity	-	0.8518	85.18%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9543	95.43%
Carcinogenicity (trinary)	Non-required	0.6777	67.77%
Eye corrosion	-	0.9678	96.78%
Eye irritation	-	0.8635	86.35%
Skin irritation	-	0.7451	74.51%
Skin corrosion	-	0.9406	94.06%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7010	70.10%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5178	51.78%
skin sensitisation	-	0.8535	85.35%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5716	57.16%
Acute Oral Toxicity (c)	III	0.4822	48.22%
Estrogen receptor binding	-	0.5919	59.19%
Androgen receptor binding	-	0.5435	54.35%
Thyroid receptor binding	-	0.5632	56.32%
Glucocorticoid receptor binding	+	0.6308	63.08%
Aromatase binding	-	0.6056	60.56%
PPAR gamma	-	0.6259	62.59%
Honey bee toxicity	-	0.6584	65.84%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9390	93.90%

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	97.76%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.01%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.87%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.73%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.72%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.71%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	84.78%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.62%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.40%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.70%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.10%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.87%	97.09%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.21%	80.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162913132
• LOTUS: LTS0256313
• wikiData: Q105185682