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Sch 40832

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 c12cf91f-8fc0-44f8-8f6d-8ff758264e00
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name methyl 2-[2-[[(11Z)-37-[1-[4-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl]oxyethyl]-11-ethylidene-62-hydroxy-18-(2-hydroxybutan-2-yl)-8,31-bis(1-hydroxyethyl)-54-(hydroxymethyl)-26-methyl-40,43,46-trimethylidene-52-methylsulfanyl-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,59-tetrathia-7,10,17,24,36,39,42,45,48,53,55,61,64,65,66,67-hexadecazadecacyclo[23.23.12.329,35.12,5.112,15.119,22.157,60.01,56.051,55.032,63]heptahexaconta-2(67),4,12(66),19(65),21,29(64),30,32(63),33,52,57,60-dodecaene-54-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C84H104N18O26S5/c1-17-44-74-94-49(27-130-74)71(116)99-63(82(14,122)18-2)77-95-48(28-132-77)69(114)98-58-39(11)127-79(120)46-23-43(36(8)104)42-19-20-45(62(109)59(42)91-46)90-57(38(10)124-55-25-53(61(108)41(13)126-55)128-54-24-52(106)60(107)40(12)125-54)73(118)87-32(4)66(111)85-31(3)65(110)86-34(6)68(113)100-83(81-96-50(29-133-81)70(115)97-56(37(9)105)72(117)92-44)22-21-51-75(129-16)101-84(30-103,102(51)64(83)47-26-131-76(58)93-47)80(121)89-33(5)67(112)88-35(7)78(119)123-15/h17,19-20,23,26,28-29,36-41,45,49,51-58,60-64,90,103-109,122H,3-7,18,21-22,24-25,27,30H2,1-2,8-16H3,(H,85,111)(H,86,110)(H,87,118)(H,88,112)(H,89,121)(H,92,117)(H,97,115)(H,98,114)(H,99,116)(H,100,113)/b44-17-
InChI Key VRYFRHOXPARBLS-CATFIOGKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C84H104N18O26S5
Molecular Weight 1942.20 g/mol
Exact Mass 1940.5972714 g/mol
Topological Polar Surface Area (TPSA) 769.00 Ų
XlogP -0.10
Atomic LogP (AlogP) -0.59
H-Bond Acceptor 39
H-Bond Donor 19
Rotatable Bonds 15

Synonyms

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RefChem:181741
SCH-40832
CHEBI:209792

2D Structure

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2D Structure of Sch 40832

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5329 53.29%
Caco-2 - 0.8569 85.69%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.3907 39.07%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7974 79.74%
OATP1B3 inhibitior + 0.9309 93.09%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9495 94.95%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.8684 86.84%
CYP3A4 substrate + 0.7669 76.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8548 85.48%
CYP3A4 inhibition - 0.6143 61.43%
CYP2C9 inhibition - 0.6710 67.10%
CYP2C19 inhibition - 0.6637 66.37%
CYP2D6 inhibition - 0.8704 87.04%
CYP1A2 inhibition - 0.7270 72.70%
CYP2C8 inhibition + 0.8800 88.00%
CYP inhibitory promiscuity - 0.5101 51.01%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5413 54.13%
Eye corrosion - 0.9801 98.01%
Eye irritation - 0.8952 89.52%
Skin irritation - 0.7512 75.12%
Skin corrosion - 0.9140 91.40%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7251 72.51%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5335 53.35%
skin sensitisation - 0.8271 82.71%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7509 75.09%
Acute Oral Toxicity (c) III 0.5718 57.18%
Estrogen receptor binding - 0.6273 62.73%
Androgen receptor binding + 0.7797 77.97%
Thyroid receptor binding + 0.8420 84.20%
Glucocorticoid receptor binding + 0.8805 88.05%
Aromatase binding + 0.8261 82.61%
PPAR gamma + 0.8216 82.16%
Honey bee toxicity - 0.5834 58.34%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9235 92.35%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.97% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.31% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.08% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.86% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.76% 91.11%
CHEMBL284 P27487 Dipeptidyl peptidase IV 97.92% 95.69%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 97.89% 93.03%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 96.64% 92.88%
CHEMBL2581 P07339 Cathepsin D 96.62% 98.95%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 95.98% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.36% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.13% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 94.41% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.31% 90.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.18% 96.38%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 94.13% 91.24%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 93.92% 88.42%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.77% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.33% 86.33%
CHEMBL5747 Q92793 CREB-binding protein 93.30% 95.12%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.07% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.60% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 91.91% 90.17%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 91.76% 80.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 91.57% 89.50%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 90.61% 83.10%
CHEMBL1937 Q92769 Histone deacetylase 2 90.16% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 89.67% 95.93%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.64% 93.10%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.43% 92.62%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 89.25% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.09% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.01% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.94% 95.89%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.58% 98.05%
CHEMBL2535 P11166 Glucose transporter 87.92% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.06% 96.47%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.01% 90.08%
CHEMBL1902 P62942 FK506-binding protein 1A 86.28% 97.05%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.94% 91.38%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.82% 97.33%
CHEMBL299 P17252 Protein kinase C alpha 85.72% 98.03%
CHEMBL5028 O14672 ADAM10 85.58% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.38% 97.09%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.69% 97.53%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.64% 91.03%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 81.58% 98.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.93% 99.17%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.91% 92.29%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 80.10% 91.65%

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 22834596
LOTUS LTS0024168
wikiData Q105292047