1,2-Dehydrolactarolide A

Details

• Internal ID: 991bb8a5-5e8f-48bd-a879-df092bbfd5d4
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (5S,8aR,9S)-1,5,9-trihydroxy-5,7,7-trimethyl-4,8,8a,9-tetrahydro-1H-azuleno[5,6-c]furan-3-one
• InChI: InChI=1S/C15H20O5/c1-14(2)4-7-9(6-14)15(3,19)5-8-10(11(7)16)13(18)20-12(8)17/h6-7,11,13,16,18-19H,4-5H2,1-3H3/t7-,11+,13?,15+/m1/s1
• InChI Key: DMFMLSDQIFVNOX-UVZIMPLHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₅
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.13107373 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): 0.65
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9767	97.67%
Caco-2	-	0.6291	62.91%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5516	55.16%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9173	91.73%
OATP1B3 inhibitior	+	0.9324	93.24%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8192	81.92%
P-glycoprotein inhibitior	-	0.9239	92.39%
P-glycoprotein substrate	-	0.8290	82.90%
CYP3A4 substrate	+	0.5792	57.92%
CYP2C9 substrate	-	0.7948	79.48%
CYP2D6 substrate	-	0.8745	87.45%
CYP3A4 inhibition	-	0.8602	86.02%
CYP2C9 inhibition	-	0.7476	74.76%
CYP2C19 inhibition	-	0.7957	79.57%
CYP2D6 inhibition	-	0.9323	93.23%
CYP1A2 inhibition	-	0.7026	70.26%
CYP2C8 inhibition	-	0.9181	91.81%
CYP inhibitory promiscuity	-	0.8753	87.53%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4721	47.21%
Eye corrosion	-	0.9777	97.77%
Eye irritation	-	0.9594	95.94%
Skin irritation	-	0.6156	61.56%
Skin corrosion	-	0.9123	91.23%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5720	57.20%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.7187	71.87%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8059	80.59%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5806	58.06%
Acute Oral Toxicity (c)	III	0.3558	35.58%
Estrogen receptor binding	-	0.4920	49.20%
Androgen receptor binding	-	0.6097	60.97%
Thyroid receptor binding	+	0.5840	58.40%
Glucocorticoid receptor binding	+	0.7715	77.15%
Aromatase binding	-	0.6355	63.55%
PPAR gamma	-	0.5499	54.99%
Honey bee toxicity	-	0.9261	92.61%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8884	88.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.46%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.29%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.43%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.08%	85.14%
CHEMBL2581	P07339	Cathepsin D	87.74%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.44%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.77%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.33%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.04%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101408379
• LOTUS: LTS0146135
• wikiData: Q77279270