Botrysphone B

Details

• Internal ID: 94941d63-3065-441c-928b-ebda00b6b606
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (4S,5S,6R)-5,6-dihydroxy-3,4-dimethoxycyclohex-2-en-1-one
• InChI: InChI=1S/C8H12O5/c1-12-5-3-4(9)6(10)7(11)8(5)13-2/h3,6-8,10-11H,1-2H3/t6-,7-,8+/m0/s1
• InChI Key: GSEPZJXCVYXWKJ-BIIVOSGPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₂O₅
• Molecular Weight: 188.18 g/mol
• Exact Mass: 188.06847348 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -1.16
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9578	95.78%
Caco-2	-	0.5989	59.89%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8284	82.84%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.9310	93.10%
OATP1B3 inhibitior	+	0.9801	98.01%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9291	92.91%
P-glycoprotein inhibitior	-	0.9177	91.77%
P-glycoprotein substrate	-	0.9497	94.97%
CYP3A4 substrate	-	0.5837	58.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8496	84.96%
CYP3A4 inhibition	-	0.8963	89.63%
CYP2C9 inhibition	-	0.9096	90.96%
CYP2C19 inhibition	-	0.8182	81.82%
CYP2D6 inhibition	-	0.9190	91.90%
CYP1A2 inhibition	-	0.8038	80.38%
CYP2C8 inhibition	-	0.9718	97.18%
CYP inhibitory promiscuity	-	0.8489	84.89%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.7286	72.86%
Carcinogenicity (trinary)	Non-required	0.6445	64.45%
Eye corrosion	-	0.8395	83.95%
Eye irritation	+	0.6510	65.10%
Skin irritation	-	0.5137	51.37%
Skin corrosion	-	0.9400	94.00%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6833	68.33%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.5065	50.65%
skin sensitisation	-	0.6152	61.52%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.5106	51.06%
Acute Oral Toxicity (c)	III	0.4495	44.95%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.7106	71.06%
Thyroid receptor binding	-	0.5819	58.19%
Glucocorticoid receptor binding	-	0.7289	72.89%
Aromatase binding	-	0.8800	88.00%
PPAR gamma	-	0.6543	65.43%
Honey bee toxicity	-	0.8866	88.66%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.7648	76.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.28%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	93.01%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.24%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.37%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.52%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.09%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132487892
• LOTUS: LTS0020410
• wikiData: Q105017079