Antibiotic bmy 40800

Details

• Internal ID: 24ab8552-4a08-4bfa-92d9-7ef6f7380abb
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (4R,7S,12R,17S,31R)-28-[(1R,4R,7S,12R,17S,20R,31R)-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-2,5,8,15,18,21-hexaoxo-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-17-(2-methylpropyl)-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-triene-2,5,8,15,18,21-hexone
• SMILES (Canonical): CC(C)CC1C(=O)NC(C(=O)N2C(CC3(C2NC4=C3C=C(C=C4)C5=CC6=C(C=C5)NC7C6(CC8N7C(=O)C(NC(=O)C(NC(=O)C9CC(CNN9C(=O)C(OC(=O)C(NC8=O)C(C)C)C(C)C)O)CC(C)C)C(C)O)O)O)C(=O)NC(C(=O)OC(C(=O)N2C(CC(CN2)O)C(=O)N1)C(C)C)C(C)C)C(C)O
• SMILES (Isomeric): C[C@@H]([C@@H]1C(=O)N2[C@H](C[C@@]3(C2NC4=C3C=C(C=C4)C5=CC6=C(C=C5)NC7[C@]6(CC8N7C(=O)C(NC(=O)[C@@H](NC(=O)C9C[C@H](CNN9C(=O)[C@@H](OC(=O)[C@H](NC8=O)C(C)C)C(C)C)O)CC(C)C)[C@H](C)O)O)O)C(=O)N[C@@H](C(=O)O[C@H](C(=O)N2C(C[C@H](CN2)O)C(=O)N[C@H](C(=O)N1)CC(C)C)C(C)C)C(C)C)O
• InChI: InChI=1S/C72H104N14O20/c1-29(2)19-45-57(91)81-53(35(13)87)63(97)83-49(61(95)79-51(31(5)6)67(101)105-55(33(9)10)65(99)85-47(59(93)75-45)23-39(89)27-73-85)25-71(103)41-21-37(15-17-43(41)77-69(71)83)38-16-18-44-42(22-38)72(104)26-50-62(96)80-52(32(7)8)68(102)106-56(34(11)12)66(100)86-48(24-40(90)28-74-86)60(94)76-46(20-30(3)4)58(92)82-54(36(14)88)64(98)84(50)70(72)78-44/h15-18,21-22,29-36,39-40,45-56,69-70,73-74,77-78,87-90,103-104H,19-20,23-28H2,1-14H3,(H,75,93)(H,76,94)(H,79,95)(H,80,96)(H,81,91)(H,82,92)/t35-,36-,39+,40+,45-,46-,47?,48?,49+,50?,51+,52+,53+,54?,55-,56-,69?,70?,71+,72+/m0/s1
• InChI Key: OZPNLJQULOIOGU-IEGPOQBUSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₂H₁₀₄N₁₄O₂₀
• Molecular Weight: 1485.70 g/mol
• Exact Mass: 1484.75513176 g/mol
• Topological Polar Surface Area (TPSA): 478.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): -2.40
• H-Bond Acceptor: 24
• H-Bond Donor: 16
• Rotatable Bonds: 11

Synonyms

• Antibiotic bmy 40800
• 126775-74-4

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7765	77.65%
Caco-2	-	0.8578	85.78%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4849	48.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8582	85.82%
OATP1B3 inhibitior	+	0.9276	92.76%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9426	94.26%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.8268	82.68%
CYP3A4 substrate	+	0.7087	70.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8078	80.78%
CYP3A4 inhibition	-	0.8780	87.80%
CYP2C9 inhibition	-	0.7020	70.20%
CYP2C19 inhibition	-	0.7058	70.58%
CYP2D6 inhibition	-	0.8850	88.50%
CYP1A2 inhibition	-	0.8386	83.86%
CYP2C8 inhibition	+	0.6089	60.89%
CYP inhibitory promiscuity	-	0.8022	80.22%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5514	55.14%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.8958	89.58%
Skin irritation	-	0.7808	78.08%
Skin corrosion	-	0.9323	93.23%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7183	71.83%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8478	84.78%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.5618	56.18%
Acute Oral Toxicity (c)	III	0.5717	57.17%
Estrogen receptor binding	+	0.5794	57.94%
Androgen receptor binding	+	0.7737	77.37%
Thyroid receptor binding	+	0.7423	74.23%
Glucocorticoid receptor binding	+	0.7810	78.10%
Aromatase binding	+	0.7282	72.82%
PPAR gamma	+	0.7907	79.07%
Honey bee toxicity	-	0.7347	73.47%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8559	85.59%

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	99.22%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.16%	85.14%
CHEMBL2581	P07339	Cathepsin D	98.84%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.46%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	95.17%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.15%	97.09%
CHEMBL1949	P62937	Cyclophilin A	90.34%	98.57%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.53%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.20%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.89%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.48%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.16%	86.33%
CHEMBL3384	Q16512	Protein kinase N1	86.28%	80.71%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	85.94%	91.03%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	85.31%	80.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.80%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.74%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.29%	93.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.94%	90.71%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.30%	92.88%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.83%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.31%	100.00%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	82.11%	92.50%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.58%	93.40%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.43%	83.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72792431
• LOTUS: LTS0155473
• wikiData: Q105203994