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CID 6450494

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 2d96701a-a95a-485f-a93f-15e6bdb0fbb0
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives
IUPAC Name [(2S,3R,4S,6S)-6-[[(5Z,13E)-2-[(2R,3S,4R,5R)-3-[(4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-5-[[(4S,5R,6R)-4-hydroxy-6-methyl-5-methylsulfanyloxan-2-yl]oxyamino]-6-methyloxan-2-yl]oxy-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-3-hydroxy-2-methyloxan-4-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C58H78N4O22S4/c1-13-59-35-27-76-42(25-38(35)72-7)82-51-49(65)46(62-84-44-24-36(63)52(85-11)30(4)78-44)28(2)79-56(51)81-37-18-16-14-15-17-20-58(70)33(19-21-87-88-86-12)45(37)47(61-57(69)75-10)50(66)53(58)83-43-26-41(48(64)29(3)77-43)80-55(68)32-22-39(73-8)40(74-9)23-34(32)60-54(67)31(5)71-6/h14-15,19,22-23,28-30,35-38,41-44,46,48-49,51-53,56,59,62-65,70H,5,13,21,24-27H2,1-4,6-12H3,(H,60,67)(H,61,69)/b15-14-,33-19+/t28?,29-,30+,35-,36-,37?,38-,41-,42?,43-,44?,46-,48+,49+,51-,52-,53?,56-,58?/m0/s1
InChI Key YMFOVOMSFHRXAM-UQUNMCMYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C58H78N4O22S4
Molecular Weight 1311.50 g/mol
Exact Mass 1310.39905482 g/mol
Topological Polar Surface Area (TPSA) 428.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 3.03
H-Bond Acceptor 28
H-Bond Donor 8
Rotatable Bonds 25

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 6450494

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7862 78.62%
Caco-2 - 0.8589 85.89%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5519 55.19%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8013 80.13%
OATP1B3 inhibitior + 0.9360 93.60%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9707 97.07%
P-glycoprotein inhibitior + 0.7439 74.39%
P-glycoprotein substrate + 0.8572 85.72%
CYP3A4 substrate + 0.7603 76.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8503 85.03%
CYP3A4 inhibition + 0.8392 83.92%
CYP2C9 inhibition - 0.6559 65.59%
CYP2C19 inhibition - 0.6042 60.42%
CYP2D6 inhibition - 0.8509 85.09%
CYP1A2 inhibition - 0.6690 66.90%
CYP2C8 inhibition + 0.8584 85.84%
CYP inhibitory promiscuity - 0.6388 63.88%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.5298 52.98%
Eye corrosion - 0.9760 97.60%
Eye irritation - 0.8970 89.70%
Skin irritation - 0.7513 75.13%
Skin corrosion - 0.9100 91.00%
Ames mutagenesis + 0.5636 56.36%
Human Ether-a-go-go-Related Gene inhibition + 0.7407 74.07%
Micronuclear + 0.8400 84.00%
Hepatotoxicity - 0.5340 53.40%
skin sensitisation - 0.8192 81.92%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.5619 56.19%
Acute Oral Toxicity (c) III 0.5630 56.30%
Estrogen receptor binding + 0.6951 69.51%
Androgen receptor binding + 0.7572 75.72%
Thyroid receptor binding + 0.6766 67.66%
Glucocorticoid receptor binding + 0.7666 76.66%
Aromatase binding + 0.6929 69.29%
PPAR gamma + 0.8149 81.49%
Honey bee toxicity - 0.5761 57.61%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9972 99.72%

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 99.14% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 97.24% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.95% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 96.66% 91.07%
CHEMBL2581 P07339 Cathepsin D 96.30% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.80% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 94.05% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.08% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.90% 94.00%
CHEMBL4208 P20618 Proteasome component C5 92.68% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.03% 89.00%
CHEMBL4040 P28482 MAP kinase ERK2 91.76% 83.82%
CHEMBL1914 P06276 Butyrylcholinesterase 91.45% 95.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.38% 99.17%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 91.30% 94.42%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.37% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 90.16% 95.93%
CHEMBL2243 O00519 Anandamide amidohydrolase 90.13% 97.53%
CHEMBL221 P23219 Cyclooxygenase-1 89.80% 90.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.76% 89.50%
CHEMBL332 P03956 Matrix metalloproteinase-1 89.28% 94.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.10% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.07% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.12% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.77% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 84.29% 92.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.77% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.54% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.52% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.23% 89.34%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.14% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.00% 96.00%
CHEMBL5028 O14672 ADAM10 82.68% 97.50%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 82.52% 88.42%
CHEMBL2535 P11166 Glucose transporter 82.46% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.32% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.20% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.73% 97.28%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.42% 96.61%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.73% 91.24%
CHEMBL3401 O75469 Pregnane X receptor 80.71% 94.73%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.62% 82.50%

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 6450494
LOTUS LTS0049236
wikiData Q105350504