[(1S,2R,7R,11R,12S)-1,2,5-trimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (Z)-but-2-enoate

Details

• Internal ID: 25e47fba-e17a-4bb2-ba56-ab136dfe324d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
• IUPAC Name: [(1S,2R,7R,11R,12S)-1,2,5-trimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] (Z)-but-2-enoate
• InChI: InChI=1S/C19H24O5/c1-5-6-16(21)24-14-8-15-19(10-22-19)18(14,4)17(3)9-12(20)11(2)7-13(17)23-15/h5-7,13-15H,8-10H2,1-4H3/b6-5-/t13-,14-,15?,17+,18-,19+/m1/s1
• InChI Key: LJWZOKOFCBPNAG-OJQULLQUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₅
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.16237386 g/mol
• Topological Polar Surface Area (TPSA): 65.10 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9822	98.22%
Caco-2	+	0.7584	75.84%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7180	71.80%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8535	85.35%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.5878	58.78%
P-glycoprotein inhibitior	-	0.6096	60.96%
P-glycoprotein substrate	-	0.6658	66.58%
CYP3A4 substrate	+	0.6573	65.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8916	89.16%
CYP3A4 inhibition	-	0.7777	77.77%
CYP2C9 inhibition	-	0.9004	90.04%
CYP2C19 inhibition	-	0.8918	89.18%
CYP2D6 inhibition	-	0.9530	95.30%
CYP1A2 inhibition	-	0.7810	78.10%
CYP2C8 inhibition	-	0.5959	59.59%
CYP inhibitory promiscuity	-	0.8667	86.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6386	63.86%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.9701	97.01%
Skin irritation	-	0.6324	63.24%
Skin corrosion	-	0.9363	93.63%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4017	40.17%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.7642	76.42%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.7383	73.83%
Acute Oral Toxicity (c)	IV	0.3962	39.62%
Estrogen receptor binding	+	0.7652	76.52%
Androgen receptor binding	+	0.6281	62.81%
Thyroid receptor binding	-	0.5530	55.30%
Glucocorticoid receptor binding	-	0.5358	53.58%
Aromatase binding	-	0.5214	52.14%
PPAR gamma	+	0.5596	55.96%
Honey bee toxicity	-	0.7287	72.87%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9912	99.12%

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	96.38%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.06%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.49%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.95%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.86%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.77%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.60%	97.36%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.46%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.91%	92.94%
CHEMBL3401	O75469	Pregnane X receptor	81.62%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.79%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	80.23%	91.19%

Plants that contains it

• Holarrhena floribunda

Cross-Links

• PubChem: 9905638
• LOTUS: LTS0238552
• wikiData: Q105152877