Deglucobalhimycin

Details

• Internal ID: edbde23c-2927-44de-a1cd-96287672edcb
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (1R,2S,18R,19R,22R,25R,28R,40R)-2-[(2R,4R,6R)-4-amino-5,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,48-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
• SMILES (Canonical): CC1C(C(CC(O1)OC2C3C(=O)NC(C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=C(C=C2C=C8)Cl)O)OC9=C(C=C(C=C9)C(C(C(=O)NC(C(=O)N6)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)O)C(=O)O)(C)N)(O)O
• SMILES (Isomeric): C[C@@H]1C([C@](C[C@@H](O1)O[C@@H]2[C@@H]3C(=O)N[C@H](C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)[C@H](C(=O)N3)NC(=O)[C@H]6C7=CC(=C(C(=C7)OC8=C(C=C2C=C8)Cl)O)OC9=C(C=C(C=C9)[C@H]([C@H](C(=O)N[C@@H](C(=O)N6)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)O)C(=O)O)(C)N)(O)O
• InChI: InChI=1S/C60H65Cl2N9O20/c1-22(2)12-33(65-5)52(78)70-47-49(76)25-7-10-37(31(61)14-25)89-39-16-27-17-40(50(39)77)90-38-11-8-26(15-32(38)62)51(91-42-21-59(4,64)60(86,87)23(3)88-42)48-57(83)69-46(58(84)85)30-18-28(72)19-36(74)43(30)29-13-24(6-9-35(29)73)44(54(80)71-48)68-55(81)45(27)67-53(79)34(20-41(63)75)66-56(47)82/h6-11,13-19,22-23,33-34,42,44-49,51,65,72-74,76-77,86-87H,12,20-21,64H2,1-5H3,(H2,63,75)(H,66,82)(H,67,79)(H,68,81)(H,69,83)(H,70,78)(H,71,80)(H,84,85)/t23-,33-,34-,42+,44-,45-,46-,47-,48-,49-,51+,59-/m1/s1
• InChI Key: ABWSMPORYONAHZ-MLCXWKRQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₆₅Cl₂N₉O₂₀
• Molecular Weight: 1303.10 g/mol
• Exact Mass: 1301.3722909 g/mol
• Topological Polar Surface Area (TPSA): 472.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 21
• H-Bond Donor: 17
• Rotatable Bonds: 10

Synonyms

• Q27093737

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8052	80.52%
Caco-2	-	0.8609	86.09%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Lysosomes	0.4362	43.62%
OATP2B1 inhibitior	-	0.8616	86.16%
OATP1B1 inhibitior	+	0.8622	86.22%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9318	93.18%
BSEP inhibitior	+	0.9550	95.50%
P-glycoprotein inhibitior	+	0.7423	74.23%
P-glycoprotein substrate	+	0.8459	84.59%
CYP3A4 substrate	+	0.7567	75.67%
CYP2C9 substrate	-	0.8031	80.31%
CYP2D6 substrate	-	0.8301	83.01%
CYP3A4 inhibition	-	0.8263	82.63%
CYP2C9 inhibition	-	0.8697	86.97%
CYP2C19 inhibition	-	0.8484	84.84%
CYP2D6 inhibition	-	0.9107	91.07%
CYP1A2 inhibition	-	0.8243	82.43%
CYP2C8 inhibition	+	0.8453	84.53%
CYP inhibitory promiscuity	-	0.7706	77.06%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.4658	46.58%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.8969	89.69%
Skin irritation	-	0.7795	77.95%
Skin corrosion	-	0.9269	92.69%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7132	71.32%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8489	84.89%
Respiratory toxicity	+	0.9111	91.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5659	56.59%
Acute Oral Toxicity (c)	III	0.5995	59.95%
Estrogen receptor binding	+	0.6985	69.85%
Androgen receptor binding	+	0.7772	77.72%
Thyroid receptor binding	+	0.7067	70.67%
Glucocorticoid receptor binding	+	0.7457	74.57%
Aromatase binding	+	0.6862	68.62%
PPAR gamma	+	0.7959	79.59%
Honey bee toxicity	-	0.6468	64.68%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5755	57.55%
Fish aquatic toxicity	+	0.9000	90.00%

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	99.83%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.73%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.21%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.84%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	97.82%	99.15%
CHEMBL4208	P20618	Proteasome component C5	96.85%	90.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	96.65%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.91%	97.09%
CHEMBL3837	P07711	Cathepsin L	94.04%	96.61%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.50%	96.38%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	92.96%	85.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.77%	86.33%
CHEMBL236	P41143	Delta opioid receptor	92.75%	99.35%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.45%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	91.76%	89.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.71%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.48%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	91.05%	100.00%
CHEMBL2083	P15090	Fatty acid binding protein adipocyte	90.75%	95.71%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	90.75%	92.32%
CHEMBL221	P23219	Cyclooxygenase-1	90.59%	90.17%
CHEMBL2179	P04062	Beta-glucocerebrosidase	89.42%	85.31%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.17%	97.14%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	88.01%	85.00%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	87.93%	96.11%
CHEMBL340	P08684	Cytochrome P450 3A4	87.57%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.46%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.76%	93.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.68%	95.71%
CHEMBL2243	O00519	Anandamide amidohydrolase	85.98%	97.53%
CHEMBL242	Q92731	Estrogen receptor beta	85.33%	98.35%
CHEMBL259	P32245	Melanocortin receptor 4	85.23%	95.38%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.81%	95.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.54%	99.17%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	84.39%	97.03%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.38%	89.62%
CHEMBL222	P23975	Norepinephrine transporter	83.94%	96.06%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.19%	96.25%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	82.35%	97.31%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.94%	96.90%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.91%	90.24%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.69%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	81.53%	91.49%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.11%	92.29%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.07%	93.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.23%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46936491
• LOTUS: LTS0186888
• wikiData: Q27093737