Bacillcoumacin A

Details

• Internal ID: 3d5c1e2b-a989-4f1a-9d7d-307fa8e5fe56
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide
• InChI: InChI=1S/C16H21NO5/c1-9(2)6-11(17-14(20)8-18)13-7-10-4-3-5-12(19)15(10)16(21)22-13/h3-5,9,11,13,18-19H,6-8H2,1-2H3,(H,17,20)/t11-,13-/m0/s1
• InChI Key: LXFNXENYQUUHMT-AAEUAGOBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₁NO₅
• Molecular Weight: 307.34 g/mol
• Exact Mass: 307.14197277 g/mol
• Topological Polar Surface Area (TPSA): 95.90 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 1.00
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9125	91.25%
Caco-2	+	0.7361	73.61%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6193	61.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9020	90.20%
OATP1B3 inhibitior	+	0.9290	92.90%
MATE1 inhibitior	-	0.8246	82.46%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7801	78.01%
P-glycoprotein inhibitior	-	0.8456	84.56%
P-glycoprotein substrate	+	0.5571	55.71%
CYP3A4 substrate	+	0.5786	57.86%
CYP2C9 substrate	+	0.8067	80.67%
CYP2D6 substrate	-	0.8602	86.02%
CYP3A4 inhibition	-	0.9168	91.68%
CYP2C9 inhibition	-	0.8785	87.85%
CYP2C19 inhibition	-	0.7885	78.85%
CYP2D6 inhibition	-	0.8231	82.31%
CYP1A2 inhibition	-	0.7014	70.14%
CYP2C8 inhibition	-	0.9100	91.00%
CYP inhibitory promiscuity	-	0.9160	91.60%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6593	65.93%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.9734	97.34%
Skin irritation	-	0.8082	80.82%
Skin corrosion	-	0.9541	95.41%
Ames mutagenesis	-	0.5254	52.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7478	74.78%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8789	87.89%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.6918	69.18%
Acute Oral Toxicity (c)	III	0.6853	68.53%
Estrogen receptor binding	-	0.6073	60.73%
Androgen receptor binding	+	0.5698	56.98%
Thyroid receptor binding	+	0.5254	52.54%
Glucocorticoid receptor binding	-	0.6152	61.52%
Aromatase binding	-	0.7418	74.18%
PPAR gamma	+	0.5306	53.06%
Honey bee toxicity	-	0.9351	93.51%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.8256	82.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.23%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.21%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.74%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.61%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.99%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.87%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.16%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.86%	89.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	86.36%	98.05%
CHEMBL3401	O75469	Pregnane X receptor	85.88%	94.73%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	85.61%	83.10%
CHEMBL1951	P21397	Monoamine oxidase A	85.30%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.58%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.93%	99.15%
CHEMBL2535	P11166	Glucose transporter	81.82%	98.75%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.62%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122386921
• LOTUS: LTS0091112
• wikiData: Q77501578