Bromomethylchlamydosporol B

Details

• Internal ID: 4e7c8425-698f-4d68-89ae-937f4484bd1c
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (7R,8S)-3,8-dibromo-4,7-dimethoxy-7,8-dimethyl-5H-pyrano[4,3-b]pyran-2-one
• SMILES (Canonical): CC1(C2=C(COC1(C)OC)C(=C(C(=O)O2)Br)OC)Br
• SMILES (Isomeric): C[C@@]1(C2=C(CO[C@@]1(C)OC)C(=C(C(=O)O2)Br)OC)Br
• InChI: InChI=1S/C12H14Br2O5/c1-11(14)9-6(5-18-12(11,2)17-4)8(16-3)7(13)10(15)19-9/h5H2,1-4H3/t11-,12+/m0/s1
• InChI Key: LZWCFWLSHBIOLI-NWDGAFQWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄Br₂O₅
• Molecular Weight: 398.04 g/mol
• Exact Mass: 397.91875 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9893	98.93%
Caco-2	+	0.7011	70.11%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.7113	71.13%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.9420	94.20%
OATP1B3 inhibitior	+	0.9611	96.11%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5893	58.93%
P-glycoprotein inhibitior	-	0.8227	82.27%
P-glycoprotein substrate	-	0.9132	91.32%
CYP3A4 substrate	+	0.5663	56.63%
CYP2C9 substrate	-	0.6491	64.91%
CYP2D6 substrate	-	0.8565	85.65%
CYP3A4 inhibition	-	0.7554	75.54%
CYP2C9 inhibition	-	0.5410	54.10%
CYP2C19 inhibition	-	0.5480	54.80%
CYP2D6 inhibition	-	0.9093	90.93%
CYP1A2 inhibition	+	0.6079	60.79%
CYP2C8 inhibition	-	0.8185	81.85%
CYP inhibitory promiscuity	+	0.5263	52.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8761	87.61%
Carcinogenicity (trinary)	Non-required	0.4716	47.16%
Eye corrosion	-	0.9610	96.10%
Eye irritation	+	0.6783	67.83%
Skin irritation	-	0.7732	77.32%
Skin corrosion	-	0.9568	95.68%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6683	66.83%
Micronuclear	-	0.6141	61.41%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8327	83.27%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.6819	68.19%
Acute Oral Toxicity (c)	III	0.4762	47.62%
Estrogen receptor binding	+	0.9204	92.04%
Androgen receptor binding	+	0.5325	53.25%
Thyroid receptor binding	+	0.5195	51.95%
Glucocorticoid receptor binding	+	0.7503	75.03%
Aromatase binding	+	0.6831	68.31%
PPAR gamma	+	0.8837	88.37%
Honey bee toxicity	-	0.7674	76.74%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9801	98.01%

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	96.96%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	96.24%	83.82%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.20%	96.77%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	93.26%	85.30%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.38%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.97%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.63%	95.56%
CHEMBL1871	P10275	Androgen Receptor	86.52%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.48%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.77%	93.99%
CHEMBL2535	P11166	Glucose transporter	82.50%	98.75%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.21%	82.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 50905874
• LOTUS: LTS0205227
• wikiData: Q77499204