Botryolide C

Details

• Internal ID: f3903f8a-fc0e-45fe-a7d3-5a0c80aabf0b
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (1S,3R,3'R,7R,8Z,10R)-3'-hydroxy-3-methylspiro[4,11-dioxabicyclo[8.1.0]undec-8-ene-7,5'-oxolane]-2',5-dione
• SMILES (Canonical): CC1CC2C(O2)C=CC3(CC(C(=O)O3)O)CC(=O)O1
• SMILES (Isomeric): C[C@@H]1C[C@H]2[C@H](O2)/C=C\[C@@]3(C[C@H](C(=O)O3)O)CC(=O)O1
• InChI: InChI=1S/C13H16O6/c1-7-4-10-9(18-10)2-3-13(6-11(15)17-7)5-8(14)12(16)19-13/h2-3,7-10,14H,4-6H2,1H3/b3-2-/t7-,8-,9-,10+,13-/m1/s1
• InChI Key: MPBXBRPXWNZKJE-VPHIQXKFSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₆
• Molecular Weight: 268.26 g/mol
• Exact Mass: 268.09468823 g/mol
• Topological Polar Surface Area (TPSA): 85.40 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.08
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9561	95.61%
Caco-2	-	0.6671	66.71%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6096	60.96%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.8483	84.83%
OATP1B3 inhibitior	+	0.9273	92.73%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8494	84.94%
P-glycoprotein inhibitior	-	0.9187	91.87%
P-glycoprotein substrate	-	0.7411	74.11%
CYP3A4 substrate	+	0.5493	54.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8430	84.30%
CYP3A4 inhibition	-	0.8185	81.85%
CYP2C9 inhibition	-	0.9153	91.53%
CYP2C19 inhibition	-	0.9156	91.56%
CYP2D6 inhibition	-	0.9558	95.58%
CYP1A2 inhibition	-	0.8121	81.21%
CYP2C8 inhibition	-	0.8802	88.02%
CYP inhibitory promiscuity	-	0.9837	98.37%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.3943	39.43%
Eye corrosion	-	0.9717	97.17%
Eye irritation	-	0.7774	77.74%
Skin irritation	-	0.5633	56.33%
Skin corrosion	-	0.8075	80.75%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8014	80.14%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.7177	71.77%
skin sensitisation	-	0.7576	75.76%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.6549	65.49%
Acute Oral Toxicity (c)	III	0.4267	42.67%
Estrogen receptor binding	+	0.5798	57.98%
Androgen receptor binding	-	0.5725	57.25%
Thyroid receptor binding	-	0.7290	72.90%
Glucocorticoid receptor binding	+	0.6643	66.43%
Aromatase binding	+	0.6184	61.84%
PPAR gamma	-	0.5472	54.72%
Honey bee toxicity	-	0.7531	75.31%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.7939	79.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	94.89%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.38%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.23%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.83%	96.09%
CHEMBL3572	P11597	Cholesteryl ester transfer protein	88.70%	92.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.64%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.42%	97.09%
CHEMBL4208	P20618	Proteasome component C5	85.87%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.02%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.21%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.73%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24853884
• LOTUS: LTS0158469
• wikiData: Q77280662