Botryolide B

Details

• Internal ID: 2c7652d2-e79c-45a0-8364-4b9ef9f36a3d
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: (1R,3S,7S,8Z,10S)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
• InChI: InChI=1S/C10H14O4/c1-6-4-9-8(14-9)3-2-7(11)5-10(12)13-6/h2-3,6-9,11H,4-5H2,1H3/b3-2-/t6-,7+,8-,9+/m0/s1
• InChI Key: JCWPVPJYCLLPQL-AQZFUDGLSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₄
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.08920892 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.40
• H-Bond Acceptor: 4
• 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	+	0.9855	98.55%
Caco-2	-	0.5263	52.63%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4399	43.99%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.8761	87.61%
OATP1B3 inhibitior	+	0.9585	95.85%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9587	95.87%
P-glycoprotein inhibitior	-	0.9685	96.85%
P-glycoprotein substrate	-	0.9289	92.89%
CYP3A4 substrate	-	0.5873	58.73%
CYP2C9 substrate	-	0.8336	83.36%
CYP2D6 substrate	-	0.8435	84.35%
CYP3A4 inhibition	-	0.8201	82.01%
CYP2C9 inhibition	-	0.9278	92.78%
CYP2C19 inhibition	-	0.8999	89.99%
CYP2D6 inhibition	-	0.9516	95.16%
CYP1A2 inhibition	-	0.7633	76.33%
CYP2C8 inhibition	-	0.9612	96.12%
CYP inhibitory promiscuity	-	0.9880	98.80%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5485	54.85%
Eye corrosion	-	0.9005	90.05%
Eye irritation	+	0.5877	58.77%
Skin irritation	-	0.5340	53.40%
Skin corrosion	-	0.8683	86.83%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7818	78.18%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.7502	75.02%
skin sensitisation	-	0.6950	69.50%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.7214	72.14%
Acute Oral Toxicity (c)	III	0.5239	52.39%
Estrogen receptor binding	-	0.8575	85.75%
Androgen receptor binding	-	0.8133	81.33%
Thyroid receptor binding	-	0.6866	68.66%
Glucocorticoid receptor binding	+	0.5559	55.59%
Aromatase binding	-	0.7428	74.28%
PPAR gamma	-	0.6885	68.85%
Honey bee toxicity	-	0.8963	89.63%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	-	0.4282	42.82%

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	89.93%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.12%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.00%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.84%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.08%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.84%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.69%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.86%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.10%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.07%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.78%	97.36%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 96325999
• LOTUS: LTS0001002
• wikiData: Q77371655