Bleomycin B1'

Details

• Internal ID: b8f7958b-a4eb-4914-bda7-0f97528d91d3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6S)-2-[(1S,2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2R)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[(2S,3S,4R)-5-[[(2R,3S)-1-[2-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
• SMILES (Canonical): CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)N)O
• SMILES (Isomeric): CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@H](C(=O)N)N)C(=O)N[C@@H]([C@@H](C2=CN=CN2)O[C@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@@H](C)[C@H]([C@@H](C)C(=O)N[C@H]([C@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)N)O
• InChI: InChI=1S/C50H73N17O21S2/c1-15-28(64-42(67-39(15)53)20(7-26(52)71)59-8-19(51)40(54)77)45(81)66-30(36(21-9-57-14-60-21)86-49-38(34(75)32(73)24(10-68)85-49)87-48-35(76)37(88-50(56)83)33(74)25(11-69)84-48)46(82)61-17(3)31(72)16(2)43(79)65-29(18(4)70)44(80)58-6-5-27-62-23(13-89-27)47-63-22(12-90-47)41(55)78/h9,12-14,16-20,24-25,29-38,48-49,59,68-70,72-76H,5-8,10-11,51H2,1-4H3,(H2,52,71)(H2,54,77)(H2,55,78)(H2,56,83)(H,57,60)(H,58,80)(H,61,82)(H,65,79)(H,66,81)(H2,53,64,67)/t16-,17+,18+,19-,20+,24+,25-,29-,30+,31+,32-,33-,34-,35-,36-,37-,38-,48+,49+/m1/s1
• InChI Key: NYJRSYHHHBHHOR-NBANDJESSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₇₃N₁₇O₂₁S₂
• Molecular Weight: 1312.40 g/mol
• Exact Mass: 1311.46083475 g/mol
• Topological Polar Surface Area (TPSA): 698.00 Ų
• XlogP: -8.90
• Atomic LogP (AlogP): -8.60
• H-Bond Acceptor: 31
• H-Bond Donor: 20
• Rotatable Bonds: 31

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5699	56.99%
Caco-2	-	0.8601	86.01%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.4289	42.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8049	80.49%
OATP1B3 inhibitior	+	0.9370	93.70%
MATE1 inhibitior	-	0.9219	92.19%
OCT2 inhibitior	-	0.9061	90.61%
BSEP inhibitior	+	0.9227	92.27%
P-glycoprotein inhibitior	+	0.7420	74.20%
P-glycoprotein substrate	+	0.8538	85.38%
CYP3A4 substrate	+	0.7495	74.95%
CYP2C9 substrate	-	0.5927	59.27%
CYP2D6 substrate	-	0.8483	84.83%
CYP3A4 inhibition	+	0.6770	67.70%
CYP2C9 inhibition	-	0.7035	70.35%
CYP2C19 inhibition	-	0.6804	68.04%
CYP2D6 inhibition	-	0.8781	87.81%
CYP1A2 inhibition	-	0.7817	78.17%
CYP2C8 inhibition	+	0.8482	84.82%
CYP inhibitory promiscuity	-	0.7240	72.40%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5624	56.24%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.8958	89.58%
Skin irritation	-	0.7745	77.45%
Skin corrosion	-	0.9271	92.71%
Ames mutagenesis	+	0.8963	89.63%
Human Ether-a-go-go-Related Gene inhibition	+	0.7097	70.97%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.7500	75.00%
skin sensitisation	-	0.8530	85.30%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.6950	69.50%
Acute Oral Toxicity (c)	III	0.5917	59.17%
Estrogen receptor binding	-	0.5237	52.37%
Androgen receptor binding	+	0.8492	84.92%
Thyroid receptor binding	+	0.8133	81.33%
Glucocorticoid receptor binding	+	0.8253	82.53%
Aromatase binding	+	0.8324	83.24%
PPAR gamma	+	0.7914	79.14%
Honey bee toxicity	-	0.6165	61.65%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.7014	70.14%

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	99.43%	96.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	98.92%	96.21%
CHEMBL2094135	Q96BI3	Gamma-secretase	97.65%	98.05%
CHEMBL2581	P07339	Cathepsin D	97.40%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.25%	91.11%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	97.08%	92.29%
CHEMBL3401	O75469	Pregnane X receptor	96.74%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.94%	94.45%
CHEMBL2243	O00519	Anandamide amidohydrolase	95.78%	97.53%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.77%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.79%	89.34%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.74%	97.36%
CHEMBL4208	P20618	Proteasome component C5	93.64%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.78%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.62%	85.14%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	92.37%	96.28%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	92.34%	93.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	91.47%	96.90%
CHEMBL213	P08588	Beta-1 adrenergic receptor	91.23%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.87%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.59%	93.56%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	90.49%	95.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.45%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.78%	99.17%
CHEMBL1937	Q92769	Histone deacetylase 2	88.50%	94.75%
CHEMBL1881	P43116	Prostanoid EP2 receptor	87.50%	93.00%
CHEMBL5028	O14672	ADAM10	87.09%	97.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.74%	94.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	86.44%	82.86%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.24%	97.09%
CHEMBL3776	Q14790	Caspase-8	85.97%	97.06%
CHEMBL221	P23219	Cyclooxygenase-1	85.96%	90.17%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	85.92%	95.48%
CHEMBL3663	P62993	Growth factor receptor-bound protein 2	85.61%	90.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.76%	95.71%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	84.70%	88.33%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	84.29%	88.42%
CHEMBL2996	Q05655	Protein kinase C delta	84.05%	97.79%
CHEMBL3784	Q09472	Histone acetyltransferase p300	83.43%	93.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.82%	94.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.60%	89.67%
CHEMBL4071	P08311	Cathepsin G	81.38%	94.64%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.97%	97.47%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.60%	94.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.18%	90.08%
CHEMBL226	P30542	Adenosine A1 receptor	80.05%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589344
• LOTUS: LTS0084459
• wikiData: Q105187537