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Theonellamide F

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 35acee11-5635-4e17-a795-f521ea3bbd58
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (1S,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-30-[(1S,2E,4E)-5-(4-bromophenyl)-1-hydroxy-3-methylpenta-2,4-dienyl]-14-[(4-bromophenyl)methyl]-5-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,44,46-tetradecazatricyclo[21.18.6.143,46]octatetraconta-43(48),44-diene-7-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C69H86Br2N16O22/c1-33(8-9-35-10-14-38(70)15-11-35)20-51(92)42-27-55(96)78-49(30-88)65(104)83-48-29-87-28-40(75-32-87)23-45(62(101)85-56(34(2)90)67(106)84-50(31-89)66(105)80-44(61(100)79-42)21-36-6-4-3-5-7-36)76-54(95)25-41(91)24-47(69(108)109)77-53(94)18-19-74-60(99)43(22-37-12-16-39(71)17-13-37)82-68(107)57(58(97)59(73)98)86-63(102)46(26-52(72)93)81-64(48)103/h3-17,20,28,32,34,41-51,56-58,88-92,97H,18-19,21-27,29-31H2,1-2H3,(H2,72,93)(H2,73,98)(H,74,99)(H,76,95)(H,77,94)(H,78,96)(H,79,100)(H,80,105)(H,81,103)(H,82,107)(H,83,104)(H,84,106)(H,85,101)(H,86,102)(H,108,109)/b9-8+,33-20+/t34-,41+,42-,43-,44-,45-,46-,47-,48+,49-,50-,51-,56-,57-,58+/m0/s1
InChI Key DAIPMSNAEZFUGV-BIWASUEOSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C69H86Br2N16O22
Molecular Weight 1651.30 g/mol
Exact Mass 1650.44488 g/mol
Topological Polar Surface Area (TPSA) 612.00 Ų
XlogP -2.80
Atomic LogP (AlogP) -6.97
H-Bond Acceptor 23
H-Bond Donor 21
Rotatable Bonds 16

Synonyms

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DTXSID301336378
119455-31-1
RefChem:189179
DTXCID001766578
(1S,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-((1R)-2-amino-1-hydroxy-2-oxoethyl)-20-(2-amino-2-oxoethyl)-33-benzyl-30-((1S,2E,4E)-5-(4-bromophenyl)-1-hydroxy-3-methylpenta-2,4-dienyl)-14-((4-bromophenyl)methyl)-5-hydroxy-39-((1R)-1-hydroxyethyl)-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,44,46-tetradecazatricyclo(21.18.6.143,46)octatetraconta-43(48),44-diene-7-carboxylic acid
(1S,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-((1R)-2-amino-1-hydroxy-2-oxoethyl)-20-(2-amino-2-oxoethyl)-33-benzyl-30-((1S,2E,4E)-5-(4-bromophenyl)-1-hydroxy-3-methylpenta-2,4-dienyl)-14-((4-bromophenyl)methyl)-5-hydroxy-39-((1S)-1-hydroxyethyl)-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,44,46-tetradecazatricyclo(21.18.6.143,46)octatetraconta-43(48),44-diene-7-carboxylic acid
(1S,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-33-benzyl-30-((1S,2E,4E)-5-(4-bromophenyl)-1-hydroxy-3-methylpenta-2,4-dienyl)-14-((4-bromophenyl)methyl)-17-((1R)-1,2-dihydroxy-2-iminoethyl)-3,5,9,13,16,19,22,25,28,32,35,38,41-tridecahydroxy-39-((1S)-1-hydroxyethyl)-20-(2-hydroxy-2-iminoethyl)-26,36-bis(hydroxymethyl)-2,8,12,15,18,21,24,27,31,34,37,40,44,46-tetradecazatricyclo(21.18.6.143,46)octatetraconta-2,8,12,15,18,21,24,27,31,34,37,40,43(48),44-tetradecaene-7-carboxylic acid
Theonellamide F (TNM-F)
SCHEMBL29384399
Q15427881

2D Structure

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2D Structure of Theonellamide F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8738 87.38%
Caco-2 - 0.8619 86.19%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4489 44.89%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8257 82.57%
OATP1B3 inhibitior + 0.9312 93.12%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9480 94.80%
P-glycoprotein inhibitior + 0.7419 74.19%
P-glycoprotein substrate + 0.8582 85.82%
CYP3A4 substrate + 0.7419 74.19%
CYP2C9 substrate - 0.7757 77.57%
CYP2D6 substrate - 0.8746 87.46%
CYP3A4 inhibition - 0.8337 83.37%
CYP2C9 inhibition - 0.7878 78.78%
CYP2C19 inhibition - 0.7348 73.48%
CYP2D6 inhibition - 0.8911 89.11%
CYP1A2 inhibition - 0.8256 82.56%
CYP2C8 inhibition + 0.8213 82.13%
CYP inhibitory promiscuity - 0.7692 76.92%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.4796 47.96%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.8956 89.56%
Skin irritation - 0.7672 76.72%
Skin corrosion - 0.9278 92.78%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6969 69.69%
Micronuclear + 0.9300 93.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8567 85.67%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.9381 93.81%
Acute Oral Toxicity (c) III 0.5617 56.17%
Estrogen receptor binding + 0.5318 53.18%
Androgen receptor binding + 0.7297 72.97%
Thyroid receptor binding + 0.7815 78.15%
Glucocorticoid receptor binding + 0.8116 81.16%
Aromatase binding + 0.7831 78.31%
PPAR gamma + 0.7555 75.55%
Honey bee toxicity - 0.6509 65.09%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.7367 73.67%

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 99.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.74% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.44% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.72% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.50% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 97.29% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.29% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 97.20% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.54% 86.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.17% 90.08%
CHEMBL4040 P28482 MAP kinase ERK2 94.60% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.25% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.07% 95.89%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 92.96% 89.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.57% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.75% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.44% 91.11%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.08% 88.56%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 89.81% 99.09%
CHEMBL4461 Q9NTG7 NAD-dependent deacetylase sirtuin 3 88.16% 94.36%
CHEMBL1937 Q92769 Histone deacetylase 2 87.75% 94.75%
CHEMBL4447 Q9Y337 Kallikrein 5 84.47% 87.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.85% 97.14%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.76% 94.62%
CHEMBL4208 P20618 Proteasome component C5 83.70% 90.00%
CHEMBL2535 P11166 Glucose transporter 82.98% 98.75%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 82.96% 97.23%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.64% 93.99%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.50% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.19% 96.00%

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 45382310
LOTUS LTS0103838
wikiData Q15427881