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Siomycin 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 49749ac9-128a-403a-ad4d-acc8cb99ab56
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name methyl 2-[2-[[2-[(11Z,15R,18S,26R,35R,46R,53S,59S)-18-[(3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8,31-bis[(1S)-1-hydroxyethyl]-26,46-dimethyl-40,43-dimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-37-propan-2-yl-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,51,54,57-dodecaen-51-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
SMILES (Canonical) CC=C1C2=NC(CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC4C(OC(=O)C5=NC6=C(C=CC(C6O)NC(C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(C(=O)NC7(CCC(=NC7C8=CSC4=N8)C9=NC(=CS9)C(=O)NC(=C)C(=O)NC(=C)C(=O)OC)C2=NC(=CS2)C(=O)NC(C(=O)N1)C(C)O)C)C(C)C)C(=C5)C(C)O)C)C(C)(C(C)O)O
SMILES (Isomeric) C/C=C\1/C2=N[C@@H](CS2)C(=O)N[C@H](C3=NC(=CS3)C(=O)NC4[C@H](OC(=O)C5=NC6=C(C=C[C@H]([C@@H]6O)NC(C(=O)NC(=C)C(=O)NC(=C)C(=O)N[C@@H](C(=O)NC7(CCC(=N[C@@H]7C8=CSC4=N8)C9=NC(=CS9)C(=O)NC(=C)C(=O)NC(=C)C(=O)OC)C2=NC(=CS2)C(=O)NC(C(=O)N1)[C@H](C)O)C)C(C)C)C(=C5)[C@H](C)O)C)C(C)([C@H](C)O)O
InChI InChI=1S/C72H82N18O19S5/c1-15-38-64-83-45(23-110-64)61(102)89-53(71(13,107)35(12)93)67-85-44(24-113-67)59(100)88-49-34(11)109-69(106)41-20-37(32(9)91)36-16-17-39(51(94)50(36)79-41)78-47(26(2)3)62(103)76-29(6)55(96)73-27(4)54(95)74-30(7)57(98)90-72(70-86-46(25-114-70)60(101)87-48(33(10)92)63(104)81-38)19-18-40(80-52(72)42-21-112-66(49)82-42)65-84-43(22-111-65)58(99)75-28(5)56(97)77-31(8)68(105)108-14/h15-17,20-22,24-26,30,32-35,39,45,47-49,51-53,78,91-94,107H,4-6,8,18-19,23H2,1-3,7,9-14H3,(H,73,96)(H,74,95)(H,75,99)(H,76,103)(H,77,97)(H,81,104)(H,87,101)(H,88,100)(H,89,102)(H,90,98)/b38-15-/t30-,32+,33+,34-,35+,39-,45+,47?,48?,49?,51+,52-,53-,71?,72?/m1/s1
InChI Key GJTQKLKJLXFSOM-FDYYQTTASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C72H82N18O19S5
Molecular Weight 1663.90 g/mol
Exact Mass 1662.4607183 g/mol
Topological Polar Surface Area (TPSA) 684.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.20
H-Bond Acceptor 32
H-Bond Donor 16
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Siomycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5909 59.09%
Caco-2 - 0.8583 85.83%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.5664 56.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8022 80.22%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 0.8846 88.46%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9647 96.47%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8634 86.34%
CYP3A4 substrate + 0.7642 76.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8540 85.40%
CYP3A4 inhibition - 0.5311 53.11%
CYP2C9 inhibition - 0.7449 74.49%
CYP2C19 inhibition - 0.6931 69.31%
CYP2D6 inhibition - 0.8931 89.31%
CYP1A2 inhibition - 0.7702 77.02%
CYP2C8 inhibition + 0.8719 87.19%
CYP inhibitory promiscuity + 0.5659 56.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5490 54.90%
Eye corrosion - 0.9815 98.15%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.7596 75.96%
Skin corrosion - 0.9182 91.82%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7174 71.74%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8179 81.79%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8517 85.17%
Acute Oral Toxicity (c) III 0.5833 58.33%
Estrogen receptor binding - 0.5848 58.48%
Androgen receptor binding + 0.8377 83.77%
Thyroid receptor binding + 0.8325 83.25%
Glucocorticoid receptor binding + 0.8887 88.87%
Aromatase binding + 0.8018 80.18%
PPAR gamma + 0.8609 86.09%
Honey bee toxicity - 0.5960 59.60%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9548 95.48%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.33% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.32% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.67% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.62% 91.11%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 98.13% 95.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.05% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 97.69% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.88% 95.56%
CHEMBL284 P27487 Dipeptidyl peptidase IV 95.67% 95.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.70% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 94.21% 94.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.15% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.90% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.28% 94.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 91.99% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.76% 92.88%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.33% 96.38%
CHEMBL213 P08588 Beta-1 adrenergic receptor 91.29% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 90.39% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.51% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.26% 96.47%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 89.12% 91.24%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.69% 96.90%
CHEMBL2535 P11166 Glucose transporter 88.55% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.39% 91.07%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.14% 89.50%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.14% 89.67%
CHEMBL2581 P07339 Cathepsin D 88.05% 98.95%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 87.89% 87.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.75% 97.14%
CHEMBL299 P17252 Protein kinase C alpha 87.74% 98.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.37% 92.62%
CHEMBL5028 O14672 ADAM10 83.87% 97.50%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 83.86% 94.97%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.83% 80.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.65% 96.21%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 82.23% 98.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.80% 89.34%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 81.31% 97.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.25% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.24% 92.29%

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 139586627
LOTUS LTS0273453
wikiData Q77510656