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Bbm-928 C

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 03348c92-734f-41e5-b23a-a767282ea51b
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(3R,7S,16S,17S,23R,27S,36S,37S)-17,37-dihydroxy-23-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decazatricyclo[34.4.0.016,21]tetraconta-19,39-dien-3-yl]-3-hydroxy-6-methoxyquinoline-2-carboxamide
SMILES (Canonical) CC(C)(C1C(=O)OCC(C(=O)N2C(C(CC=N2)O)C(=O)NCC(=O)N(CC(=O)N(C(C(=O)OCC(C(=O)N3C(C(CC=N3)O)C(=O)NCC(=O)N(CC(=O)N1C)C)NC(=O)C4=C(C=C5C=C(C=CC5=N4)OC)O)C(C)(C)O)C)C)NC(=O)C6=C(C=C7C=C(C=CC7=N6)OC)O)O
SMILES (Isomeric) CC(C)([C@H]1C(=O)OC[C@H](C(=O)N2[C@@H]([C@H](CC=N2)O)C(=O)NCC(=O)N(CC(=O)N([C@H](C(=O)OC[C@H](C(=O)N3[C@@H]([C@H](CC=N3)O)C(=O)NCC(=O)N(CC(=O)N1C)C)NC(=O)C4=C(C=C5C=C(C=CC5=N4)OC)O)C(C)(C)O)C)C)NC(=O)C6=C(C=C7C=C(C=CC7=N6)OC)O)O
InChI InChI=1S/C60H74N14O22/c1-59(2,91)49-57(89)95-27-35(67-51(83)45-39(77)21-29-19-31(93-9)11-13-33(29)65-45)55(87)73-47(37(75)15-17-63-73)53(85)62-24-42(80)70(6)26-44(82)72(8)50(60(3,4)92)58(90)96-28-36(68-52(84)46-40(78)22-30-20-32(94-10)12-14-34(30)66-46)56(88)74-48(38(76)16-18-64-74)54(86)61-23-41(79)69(5)25-43(81)71(49)7/h11-14,17-22,35-38,47-50,75-78,91-92H,15-16,23-28H2,1-10H3,(H,61,86)(H,62,85)(H,67,83)(H,68,84)/t35-,36-,37+,38+,47+,48+,49-,50-/m1/s1
InChI Key KEKNHSVGJZJNFK-FKRLCPBESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C60H74N14O22
Molecular Weight 1343.30 g/mol
Exact Mass 1342.51021004 g/mol
Topological Polar Surface Area (TPSA) 481.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -4.55
H-Bond Acceptor 26
H-Bond Donor 10
Rotatable Bonds 8

Synonyms

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Bbm-928 C
N-[(3R,7S,16S,17S,23R,27S,36S,37S)-17,37-dihydroxy-23-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decazatricyclo[34.4.0.016,21]tetraconta-19,39-dien-3-yl]-3-hydroxy-6-methoxyquinoline-2-carboxamide
N-[dihydroxy-[(3-hydroxy-6-methoxy-quinoline-2-carbonyl)amino]-bis(1-hydroxy-1-methyl-ethyl)-tetramethyl-decaoxo-[?]yl]-3-hydroxy-6-methoxy-quinoline-2-carboxamide
N-{(7S,17S,27S,37S,3R,23R)-1,8,11,14,20,21,28,31,34,40-decaaza-7,27-bis(1-hydroxy-isopropyl)-17,37-dihydroxy-23-[(3-hydroxy-6-methoxy(2-quinolyl))carbonylamino]-8,11,28,31-tetramethyl-5,25-dioxa-2,6,9,12,15,22,26,29,32,35-decaoxotricyclo[34.4.0.0<16,21>]tetraconta-19,39-dien-3-yl}(3-hydroxy-6-methoxy(2-quinolyl))carboxamide

2D Structure

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2D Structure of Bbm-928 C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7222 72.22%
Caco-2 - 0.8597 85.97%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.5920 59.20%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8468 84.68%
OATP1B3 inhibitior + 0.9199 91.99%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9631 96.31%
P-glycoprotein inhibitior + 0.7423 74.23%
P-glycoprotein substrate + 0.8188 81.88%
CYP3A4 substrate + 0.7276 72.76%
CYP2C9 substrate + 0.5945 59.45%
CYP2D6 substrate - 0.8562 85.62%
CYP3A4 inhibition - 0.7435 74.35%
CYP2C9 inhibition - 0.7337 73.37%
CYP2C19 inhibition - 0.7600 76.00%
CYP2D6 inhibition - 0.8518 85.18%
CYP1A2 inhibition - 0.7687 76.87%
CYP2C8 inhibition + 0.7474 74.74%
CYP inhibitory promiscuity - 0.8703 87.03%
UGT catelyzed + 0.5159 51.59%
Carcinogenicity (binary) - 0.7300 73.00%
Carcinogenicity (trinary) Non-required 0.5786 57.86%
Eye corrosion - 0.9827 98.27%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.7665 76.65%
Skin corrosion - 0.9331 93.31%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7140 71.40%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5525 55.25%
skin sensitisation - 0.8358 83.58%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.5214 52.14%
Acute Oral Toxicity (c) III 0.6187 61.87%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding + 0.7841 78.41%
Thyroid receptor binding + 0.8100 81.00%
Glucocorticoid receptor binding + 0.8242 82.42%
Aromatase binding + 0.7773 77.73%
PPAR gamma + 0.8114 81.14%
Honey bee toxicity - 0.6811 68.11%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8738 87.38%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 98.50% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.10% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.77% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.75% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.80% 94.45%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 92.90% 91.03%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.83% 96.77%
CHEMBL2243 O00519 Anandamide amidohydrolase 92.62% 97.53%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.31% 99.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 92.11% 100.00%
CHEMBL2581 P07339 Cathepsin D 92.06% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.86% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.38% 95.56%
CHEMBL4208 P20618 Proteasome component C5 89.12% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.11% 89.00%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 87.16% 95.71%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 85.67% 93.65%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.39% 97.36%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.93% 96.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.70% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.22% 86.33%
CHEMBL2535 P11166 Glucose transporter 84.18% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 83.66% 94.73%
CHEMBL4531 P17931 Galectin-3 83.50% 96.90%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.15% 93.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.83% 95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 16130190
LOTUS LTS0242571
wikiData Q105140007