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CID 139586519

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 8558c9a3-e39b-4024-8c65-663b2aa7ff13
Taxonomy Phenylpropanoids and polyketides > Macrolide lactams
IUPAC Name [(1R,2R,4S)-4-[(2R)-2-[(1R,9S,12S,15R,16Z,18R,19R,21R,23S,24Z,30S,32S,35R)-35-ethyl-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29-pentamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C57H89NO16/c1-12-41-22-23-42-30-46(69-9)35(3)19-15-13-14-18-34(2)26-38(6)49(62)51(71-11)50(63)39(7)27-36(4)44(61)31-47(72-54(66)43-20-16-17-25-58(43)53(65)52(64)57(41,68)74-42)37(5)28-40-21-24-45(48(29-40)70-10)73-55(67)56(8,32-59)33-60/h13-15,18-19,27,34,36-38,40-43,45-48,50-51,59-60,63,68H,12,16-17,20-26,28-33H2,1-11H3/b15-13?,18-14-,35-19?,39-27-/t34-,36-,37-,38-,40+,41-,42+,43+,45-,46+,47+,48-,50-,51+,57-/m1/s1
InChI Key OIJPELYRUDTHNL-IOCYLXNMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C57H89NO16
Molecular Weight 1044.30 g/mol
Exact Mass 1043.61813575 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 6.11
H-Bond Acceptor 16
H-Bond Donor 4
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 139586519

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5292 52.92%
Caco-2 - 0.8572 85.72%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5988 59.88%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8024 80.24%
OATP1B3 inhibitior + 0.9252 92.52%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9882 98.82%
P-glycoprotein inhibitior + 0.7544 75.44%
P-glycoprotein substrate + 0.8937 89.37%
CYP3A4 substrate + 0.7762 77.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8938 89.38%
CYP3A4 inhibition - 0.9164 91.64%
CYP2C9 inhibition - 0.8802 88.02%
CYP2C19 inhibition - 0.9001 90.01%
CYP2D6 inhibition - 0.9302 93.02%
CYP1A2 inhibition - 0.8995 89.95%
CYP2C8 inhibition + 0.8217 82.17%
CYP inhibitory promiscuity - 0.8996 89.96%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4427 44.27%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9017 90.17%
Skin irritation - 0.7446 74.46%
Skin corrosion - 0.9298 92.98%
Ames mutagenesis - 0.5570 55.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7645 76.45%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5335 53.35%
skin sensitisation - 0.8646 86.46%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.7709 77.09%
Acute Oral Toxicity (c) III 0.6553 65.53%
Estrogen receptor binding + 0.8393 83.93%
Androgen receptor binding + 0.8157 81.57%
Thyroid receptor binding + 0.7301 73.01%
Glucocorticoid receptor binding + 0.7861 78.61%
Aromatase binding - 0.7249 72.49%
PPAR gamma + 0.8300 83.00%
Honey bee toxicity - 0.5881 58.81%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.6901 69.01%

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
CHEMBL1902 P62942 FK506-binding protein 1A 99.80% 97.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.44% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.91% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.17% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.32% 85.14%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 94.80% 92.78%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.77% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.77% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.42% 91.11%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 93.34% 93.04%
CHEMBL2052031 Q13451 Peptidyl-prolyl cis-trans isomerase FKBP5 91.68% 88.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 91.37% 90.93%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.94% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.75% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.90% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.71% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.51% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 87.86% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.68% 94.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.17% 95.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.90% 100.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 85.68% 93.65%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.67% 91.24%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.54% 96.90%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.11% 98.33%
CHEMBL340 P08684 Cytochrome P450 3A4 83.78% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.22% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.48% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.89% 97.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.35% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.17% 100.00%
CHEMBL204 P00734 Thrombin 80.51% 96.01%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 139586519
LOTUS LTS0013655
wikiData Q105192548