Bhimamycin D

Details

• Internal ID: 3c3fc8ff-08ef-4fe6-a709-972459a19fed
• Taxonomy: Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > Phenylpyrroles
• IUPAC Name: 2-(1-acetyl-5-hydroxy-3-methyl-4,9-dioxobenzo[f]isoindol-2-yl)benzoic acid
• InChI: InChI=1S/C22H15NO6/c1-10-16-18(20(26)13-7-5-9-15(25)17(13)21(16)27)19(11(2)24)23(10)14-8-4-3-6-12(14)22(28)29/h3-9,25H,1-2H3,(H,28,29)
• InChI Key: ADYJKPPPZQUXSH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₁₅NO₆
• Molecular Weight: 389.40 g/mol
• Exact Mass: 389.08993720 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.17
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9280	92.80%
Caco-2	+	0.5295	52.95%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7355	73.55%
OATP2B1 inhibitior	+	0.5670	56.70%
OATP1B1 inhibitior	+	0.9272	92.72%
OATP1B3 inhibitior	+	0.8879	88.79%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9317	93.17%
BSEP inhibitior	-	0.5377	53.77%
P-glycoprotein inhibitior	-	0.8706	87.06%
P-glycoprotein substrate	-	0.7410	74.10%
CYP3A4 substrate	-	0.5075	50.75%
CYP2C9 substrate	-	0.6027	60.27%
CYP2D6 substrate	-	0.9079	90.79%
CYP3A4 inhibition	-	0.9622	96.22%
CYP2C9 inhibition	-	0.6306	63.06%
CYP2C19 inhibition	-	0.5747	57.47%
CYP2D6 inhibition	-	0.8077	80.77%
CYP1A2 inhibition	+	0.5072	50.72%
CYP2C8 inhibition	-	0.7243	72.43%
CYP inhibitory promiscuity	-	0.6879	68.79%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Warning	0.4566	45.66%
Eye corrosion	-	0.9937	99.37%
Eye irritation	-	0.6888	68.88%
Skin irritation	-	0.8318	83.18%
Skin corrosion	-	0.9576	95.76%
Ames mutagenesis	+	0.6972	69.72%
Human Ether-a-go-go-Related Gene inhibition	-	0.8057	80.57%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	+	0.8250	82.50%
skin sensitisation	-	0.9220	92.20%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.8311	83.11%
Acute Oral Toxicity (c)	III	0.6256	62.56%
Estrogen receptor binding	+	0.7463	74.63%
Androgen receptor binding	-	0.6808	68.08%
Thyroid receptor binding	-	0.7245	72.45%
Glucocorticoid receptor binding	+	0.6817	68.17%
Aromatase binding	-	0.5714	57.14%
PPAR gamma	+	0.5844	58.44%
Honey bee toxicity	-	0.9151	91.51%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	+	0.9721	97.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.16%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.25%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	96.08%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.27%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.81%	85.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.34%	93.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.37%	99.15%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.83%	96.67%
CHEMBL2535	P11166	Glucose transporter	85.06%	98.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.98%	93.03%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.33%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	82.32%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.22%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.31%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	80.14%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11486064
• LOTUS: LTS0222733
• wikiData: Q104909880