Sapidolide A

Details

• Internal ID: ab3932df-a930-41ec-9acb-ee690f0f65ef
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 13-ethenyl-1,7-dihydroxy-12-methyl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
• InChI: InChI=1S/C14H18O5/c1-3-8-9-11(15)19-10(8)14(17)12(2)7(6-18-14)4-5-13(9,12)16/h3,7-10,16-17H,1,4-6H2,2H3
• InChI Key: OZRZMHKATMSFPV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₅
• Molecular Weight: 266.29 g/mol
• Exact Mass: 266.11542367 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.21
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEBI:167931
• 13-ethenyl-1,7-dihydroxy-12-methyl-2,10-dioxatetracyclo[5.4.1.18,11.04,12]tridecan-9-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9360	93.60%
Caco-2	-	0.7179	71.79%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6911	69.11%
OATP2B1 inhibitior	-	0.8517	85.17%
OATP1B1 inhibitior	+	0.9302	93.02%
OATP1B3 inhibitior	+	0.9572	95.72%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9757	97.57%
P-glycoprotein inhibitior	-	0.9351	93.51%
P-glycoprotein substrate	-	0.7734	77.34%
CYP3A4 substrate	+	0.6321	63.21%
CYP2C9 substrate	-	0.8049	80.49%
CYP2D6 substrate	-	0.8776	87.76%
CYP3A4 inhibition	-	0.9509	95.09%
CYP2C9 inhibition	-	0.9113	91.13%
CYP2C19 inhibition	-	0.8896	88.96%
CYP2D6 inhibition	-	0.9521	95.21%
CYP1A2 inhibition	-	0.8482	84.82%
CYP2C8 inhibition	-	0.8940	89.40%
CYP inhibitory promiscuity	-	0.9745	97.45%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5845	58.45%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.9523	95.23%
Skin irritation	-	0.6188	61.88%
Skin corrosion	-	0.9084	90.84%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7746	77.46%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5533	55.33%
skin sensitisation	-	0.8646	86.46%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.7910	79.10%
Acute Oral Toxicity (c)	III	0.4589	45.89%
Estrogen receptor binding	+	0.7519	75.19%
Androgen receptor binding	+	0.6448	64.48%
Thyroid receptor binding	-	0.5636	56.36%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.4874	48.74%
Honey bee toxicity	-	0.7778	77.78%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9333	93.33%

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	95.87%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	91.48%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.25%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.57%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	86.55%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.25%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.97%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.34%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.15%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	83.84%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.55%	99.23%
CHEMBL4530	P00488	Coagulation factor XIII	81.89%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.08%	97.14%
CHEMBL1902	P62942	FK506-binding protein 1A	80.47%	97.05%

Plants that contains it

• Baccaurea ramiflora

Cross-Links

• PubChem: 85214158
• LOTUS: LTS0237327
• wikiData: Q105204078