Botryolide D

Details

• Internal ID: 156049ca-64fc-4d12-8df8-3570c9a101d5
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: (8S,10R)-4,8-dihydroxy-10-methyloxecane-2,7-dione
• InChI: InChI=1S/C10H16O5/c1-6-4-9(13)8(12)3-2-7(11)5-10(14)15-6/h6-7,9,11,13H,2-5H2,1H3/t6-,7?,9+/m1/s1
• InChI Key: YVRSFHGCOSYPMO-YUTBPMSOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₅
• Molecular Weight: 216.23 g/mol
• Exact Mass: 216.09977361 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -0.22
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• (8S,10R)-4,8-dihydroxy-10-methyloxecane-2,7-dione
• RefChem:121094
• 1005344-37-5
• CHEMBL404087
• CHEBI:212292

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8001	80.01%
Caco-2	+	0.5673	56.73%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7927	79.27%
OATP2B1 inhibitior	-	0.8436	84.36%
OATP1B1 inhibitior	+	0.9088	90.88%
OATP1B3 inhibitior	+	0.9523	95.23%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8071	80.71%
BSEP inhibitior	-	0.9570	95.70%
P-glycoprotein inhibitior	-	0.9662	96.62%
P-glycoprotein substrate	-	0.8837	88.37%
CYP3A4 substrate	-	0.5174	51.74%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.8404	84.04%
CYP3A4 inhibition	-	0.8872	88.72%
CYP2C9 inhibition	-	0.9422	94.22%
CYP2C19 inhibition	-	0.9019	90.19%
CYP2D6 inhibition	-	0.9614	96.14%
CYP1A2 inhibition	-	0.7641	76.41%
CYP2C8 inhibition	-	0.9533	95.33%
CYP inhibitory promiscuity	-	0.9951	99.51%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6738	67.38%
Eye corrosion	-	0.9511	95.11%
Eye irritation	+	0.8257	82.57%
Skin irritation	-	0.6007	60.07%
Skin corrosion	-	0.8526	85.26%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6482	64.82%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.7666	76.66%
skin sensitisation	-	0.9180	91.80%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5359	53.59%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5473	54.73%
Acute Oral Toxicity (c)	III	0.5526	55.26%
Estrogen receptor binding	-	0.6419	64.19%
Androgen receptor binding	-	0.6819	68.19%
Thyroid receptor binding	-	0.6545	65.45%
Glucocorticoid receptor binding	-	0.5760	57.60%
Aromatase binding	-	0.9076	90.76%
PPAR gamma	-	0.8527	85.27%
Honey bee toxicity	-	0.8969	89.69%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.7409	74.09%

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	91.44%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.20%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.19%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.42%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.57%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.10%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.16%	90.71%
CHEMBL2581	P07339	Cathepsin D	83.65%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.10%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.61%	96.09%
CHEMBL217	P14416	Dopamine D2 receptor	80.85%	95.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24853882
• LOTUS: LTS0117968
• wikiData: Q77494266