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(3S,6S,9R,10R,11S,12S,13E,15E,18S)-18-[(1E,3E,7S,8S)-9-[(1S,3S,6R,9R,10S)-3-ethyl-1,7,9-trimethyl-4-oxo-11-oxa-5-azaspiro[5.5]undec-7-en-10-yl]-8-hydroxy-1,7-dimethyl-nona-1,3-dienyl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-6-isopropyl-11-methyl-9-(3-oxobutyl)-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone

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 ef7c634a-2636-4a33-aec3-5c7b8168fe59
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (3S,6S,9R,10R,11S,12S,13E,15E,18S)-18-[(2E,4E,8S,9S)-10-[(2S,3R,6R,9S,11S)-9-ethyl-3,5,11-trimethyl-8-oxo-1-oxa-7-azaspiro[5.5]undec-4-en-2-yl]-9-hydroxy-8-methyldeca-2,4-dien-2-yl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-11-methyl-9-(3-oxobutyl)-6-propan-2-yl-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H89N5O12/c1-11-44-31-40(8)60(63-55(44)71)39(7)30-38(6)52(77-60)34-50(69)36(4)20-14-12-15-21-37(5)51-26-17-13-16-25-49(68)42(10)54(70)46(28-27-41(9)66)56(72)62-53(35(2)3)57(73)61-48(33-43-22-18-23-45(67)32-43)58(74)65-29-19-24-47(64-65)59(75)76-51/h12-13,15-18,21-23,25,30,32,35-36,38,40,42,44,46-54,64,67-70H,11,14,19-20,24,26-29,31,33-34H2,1-10H3,(H,61,73)(H,62,72)(H,63,71)/b15-12+,17-13+,25-16+,37-21+/t36-,38+,40-,42-,44-,46+,47?,48-,49-,50-,51-,52-,53-,54+,60-/m0/s1
InChI Key LXZHHFFYSBIHSF-FFGBDSQLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C60H89N5O12
Molecular Weight 1072.40 g/mol
Exact Mass 1071.65077329 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP 7.50
Atomic LogP (AlogP) 6.36
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 15

Synonyms

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(3S,6S,9R,10R,11S,12S,13E,15E,18S)-18-[(1E,3E,7S,8S)-9-[(1S,3S,6R,9R,10S)-3-ethyl-1,7,9-trimethyl-4-oxo-11-oxa-5-azaspiro[5.5]undec-7-en-10-yl]-8-hydroxy-1,7-dimethyl-nona-1,3-dienyl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-6-isopropyl-11-methyl-9-(3-oxobutyl)-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone

2D Structure

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2D Structure of (3S,6S,9R,10R,11S,12S,13E,15E,18S)-18-[(1E,3E,7S,8S)-9-[(1S,3S,6R,9R,10S)-3-ethyl-1,7,9-trimethyl-4-oxo-11-oxa-5-azaspiro[5.5]undec-7-en-10-yl]-8-hydroxy-1,7-dimethyl-nona-1,3-dienyl]-10,12-dihydroxy-3-[(3-hydroxyphenyl)methyl]-6-isopropyl-11-methyl-9-(3-oxobutyl)-19-oxa-1,4,7,25-tetrazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6295 62.95%
Caco-2 - 0.8636 86.36%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6959 69.59%
OATP2B1 inhibitior - 0.8598 85.98%
OATP1B1 inhibitior + 0.7950 79.50%
OATP1B3 inhibitior + 0.9134 91.34%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9832 98.32%
P-glycoprotein inhibitior + 0.7447 74.47%
P-glycoprotein substrate + 0.8648 86.48%
CYP3A4 substrate + 0.7580 75.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8513 85.13%
CYP3A4 inhibition - 0.7431 74.31%
CYP2C9 inhibition - 0.7610 76.10%
CYP2C19 inhibition - 0.7486 74.86%
CYP2D6 inhibition - 0.9004 90.04%
CYP1A2 inhibition - 0.8342 83.42%
CYP2C8 inhibition + 0.8406 84.06%
CYP inhibitory promiscuity - 0.9379 93.79%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5490 54.90%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.8990 89.90%
Skin irritation - 0.7607 76.07%
Skin corrosion - 0.9237 92.37%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7090 70.90%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.5194 51.94%
skin sensitisation - 0.8334 83.34%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.9182 91.82%
Acute Oral Toxicity (c) III 0.6469 64.69%
Estrogen receptor binding + 0.7838 78.38%
Androgen receptor binding + 0.7679 76.79%
Thyroid receptor binding + 0.6621 66.21%
Glucocorticoid receptor binding + 0.7745 77.45%
Aromatase binding + 0.5803 58.03%
PPAR gamma + 0.8231 82.31%
Honey bee toxicity - 0.6172 61.72%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9845 98.45%

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
CHEMBL2581 P07339 Cathepsin D 99.92% 98.95%
CHEMBL1949 P62937 Cyclophilin A 99.55% 98.57%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.75% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.04% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.79% 93.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.72% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.45% 96.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.42% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.07% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 96.06% 95.89%
CHEMBL5203 P33316 dUTP pyrophosphatase 95.97% 99.18%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.96% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.96% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.86% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.69% 97.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.93% 95.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.83% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.89% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.07% 97.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.30% 97.64%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.75% 93.03%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.61% 82.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.54% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.44% 90.71%
CHEMBL325 Q13547 Histone deacetylase 1 89.31% 95.92%
CHEMBL226 P30542 Adenosine A1 receptor 87.81% 95.93%
CHEMBL4581 P52732 Kinesin-like protein 1 87.01% 93.18%
CHEMBL3401 O75469 Pregnane X receptor 85.65% 94.73%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.61% 98.33%
CHEMBL340 P08684 Cytochrome P450 3A4 85.54% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.02% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.82% 99.15%
CHEMBL2535 P11166 Glucose transporter 83.62% 98.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.13% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.05% 96.90%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.28% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.21% 99.17%
CHEMBL4616 Q92847 Ghrelin receptor 82.16% 92.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.64% 88.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.16% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.66% 82.69%
CHEMBL5255 O00206 Toll-like receptor 4 80.31% 92.50%

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 71590756
LOTUS LTS0073401
wikiData Q105159177