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(1S,4R,7S,12R,14S,17S,20S,23S,31R)-17-[(2R)-butan-2-yl]-27-[(1S,4R,7R,12R,14R,17S,20S,23S,31R)-17-[(2S)-butan-2-yl]-12,31-dihydroxy-20-[(1R)-1-hydroxyethyl]-2,5,8,15,18,21-hexaoxo-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-triene-2,5,8,15,18,21-hexone

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 6c9521f8-236a-4436-8f59-1a7a749d4677
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (1S,4R,7S,12R,14S,17S,20S,23S,31R)-17-[(2R)-butan-2-yl]-27-[(1S,4R,7R,12R,14R,17S,20S,23S,31R)-17-[(2S)-butan-2-yl]-12,31-dihydroxy-20-[(1R)-1-hydroxyethyl]-2,5,8,15,18,21-hexaoxo-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-triene-2,5,8,15,18,21-hexone
SMILES (Canonical) CCC(C)C1C(=O)NC(C(=O)N2C(CC3(C2NC4=C3C=CC(=C4)C5=CC6=C(C=C5)NC7C6(CC8N7C(=O)C(NC(=O)C(NC(=O)C9CC(CNN9C(=O)C(OC(=O)C(NC8=O)C(C)C)C(C)C)O)C(C)CC)C(C)O)O)O)C(=O)NC(C(=O)OC(C(=O)N2C(CC(CN2)O)C(=O)N1)C(C)C)C(C)C)C(C)O
SMILES (Isomeric) CC[C@@H](C)[C@H]1C(=O)N[C@H](C(=O)N2[C@@H](C[C@@]3([C@H]2NC4=C3C=CC(=C4)C5=CC6=C(C=C5)N[C@@H]7[C@]6(C[C@@H]8N7C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]9C[C@H](CNN9C(=O)[C@H](OC(=O)[C@H](NC8=O)C(C)C)C(C)C)O)[C@@H](C)CC)[C@@H](C)O)O)O)C(=O)N[C@@H](C(=O)O[C@H](C(=O)N2[C@@H](C[C@H](CN2)O)C(=O)N1)C(C)C)C(C)C)[C@H](C)O
InChI InChI=1S/C72H104N14O20/c1-15-33(11)51-61(95)81-53(35(13)87)63(97)83-47(59(93)77-49(29(3)4)67(101)105-55(31(7)8)65(99)85-45(57(91)79-51)23-39(89)27-73-85)25-71(103)41-19-17-38(22-44(41)76-69(71)83)37-18-20-43-42(21-37)72(104)26-48-60(94)78-50(30(5)6)68(102)106-56(32(9)10)66(100)86-46(24-40(90)28-74-86)58(92)80-52(34(12)16-2)62(96)82-54(36(14)88)64(98)84(48)70(72)75-43/h17-22,29-36,39-40,45-56,69-70,73-76,87-90,103-104H,15-16,23-28H2,1-14H3,(H,77,93)(H,78,94)(H,79,91)(H,80,92)(H,81,95)(H,82,96)/t33-,34+,35+,36-,39-,40-,45+,46-,47+,48+,49-,50-,51+,52+,53+,54+,55+,56-,69+,70+,71-,72-/m1/s1
InChI Key DHAIKQCMNDLVSH-JTXALRIGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C72H104N14O20
Molecular Weight 1485.70 g/mol
Exact Mass 1484.75513176 g/mol
Topological Polar Surface Area (TPSA) 478.00 Ų
XlogP 3.40
Atomic LogP (AlogP) -2.40
H-Bond Acceptor 24
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 (1S,4R,7S,12R,14S,17S,20S,23S,31R)-17-[(2R)-butan-2-yl]-27-[(1S,4R,7R,12R,14R,17S,20S,23S,31R)-17-[(2S)-butan-2-yl]-12,31-dihydroxy-20-[(1R)-1-hydroxyethyl]-2,5,8,15,18,21-hexaoxo-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-28-yl]-12,31-dihydroxy-20-[(1S)-1-hydroxyethyl]-4,7-di(propan-2-yl)-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-triene-2,5,8,15,18,21-hexone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8509 85.09%
Caco-2 - 0.8602 86.02%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.4431 44.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8449 84.49%
OATP1B3 inhibitior + 0.9260 92.60%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9487 94.87%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8105 81.05%
CYP3A4 substrate + 0.7124 71.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8078 80.78%
CYP3A4 inhibition - 0.8425 84.25%
CYP2C9 inhibition - 0.6938 69.38%
CYP2C19 inhibition - 0.6972 69.72%
CYP2D6 inhibition - 0.8851 88.51%
CYP1A2 inhibition - 0.8151 81.51%
CYP2C8 inhibition + 0.6627 66.27%
CYP inhibitory promiscuity - 0.8247 82.47%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5586 55.86%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.7802 78.02%
Skin corrosion - 0.9307 93.07%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7270 72.70%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.5427 54.27%
skin sensitisation - 0.8482 84.82%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6236 62.36%
Acute Oral Toxicity (c) III 0.5690 56.90%
Estrogen receptor binding + 0.5507 55.07%
Androgen receptor binding + 0.7742 77.42%
Thyroid receptor binding + 0.7706 77.06%
Glucocorticoid receptor binding + 0.8250 82.50%
Aromatase binding + 0.7862 78.62%
PPAR gamma + 0.8036 80.36%
Honey bee toxicity - 0.7199 71.99%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8843 88.43%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.19% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.06% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.60% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.61% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.41% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 93.81% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.89% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.37% 89.00%
CHEMBL1949 P62937 Cyclophilin A 88.98% 98.57%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.93% 86.33%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 88.58% 80.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.52% 91.11%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 86.88% 92.78%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.76% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.41% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.19% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.91% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.79% 93.03%
CHEMBL255 P29275 Adenosine A2b receptor 85.44% 98.59%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.13% 93.40%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.93% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.66% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.44% 95.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.67% 91.03%
CHEMBL202 P00374 Dihydrofolate reductase 80.04% 89.92%

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 163103831
LOTUS LTS0159696
wikiData Q104979695