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Tutuilamide C

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 82f31b7b-7f97-488e-a0e5-93d39d5b97db
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3E)-N-[(2S)-1-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-(chloromethylidene)pentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H64ClN7O11/c1-9-29(25-49)24-37(58)52-39(26(3)4)44(62)54-41-28(7)67-48(66)40(27(5)6)53-43(61)35(22-31-16-18-32(57)19-17-31)55(8)47(65)36(23-30-14-12-11-13-15-30)56-38(59)21-20-34(46(56)64)51-42(60)33(10-2)50-45(41)63/h10-19,25-28,34-36,38-41,57,59H,9,20-24H2,1-8H3,(H,50,63)(H,51,60)(H,52,58)(H,53,61)(H,54,62)/b29-25+,33-10-/t28-,34+,35+,36+,38-,39+,40+,41+/m1/s1
InChI Key ACRBPKVYYHBULA-XUHCOFKKSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C48H64ClN7O11
Molecular Weight 950.50 g/mol
Exact Mass 949.4352336 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 2.45
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 12

Synonyms

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DTXSID001046209

2D Structure

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2D Structure of Tutuilamide C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8064 80.64%
Caco-2 - 0.8685 86.85%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5997 59.97%
OATP2B1 inhibitior - 0.5724 57.24%
OATP1B1 inhibitior + 0.7896 78.96%
OATP1B3 inhibitior + 0.9218 92.18%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8140 81.40%
BSEP inhibitior + 0.9402 94.02%
P-glycoprotein inhibitior + 0.7466 74.66%
P-glycoprotein substrate + 0.8611 86.11%
CYP3A4 substrate + 0.7377 73.77%
CYP2C9 substrate + 0.5955 59.55%
CYP2D6 substrate - 0.8695 86.95%
CYP3A4 inhibition - 0.5159 51.59%
CYP2C9 inhibition - 0.7885 78.85%
CYP2C19 inhibition - 0.7257 72.57%
CYP2D6 inhibition - 0.8698 86.98%
CYP1A2 inhibition - 0.8135 81.35%
CYP2C8 inhibition + 0.7762 77.62%
CYP inhibitory promiscuity - 0.8669 86.69%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.5216 52.16%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9071 90.71%
Skin irritation - 0.7695 76.95%
Skin corrosion - 0.9193 91.93%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4058 40.58%
Micronuclear + 0.9100 91.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8567 85.67%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.5627 56.27%
Acute Oral Toxicity (c) III 0.6110 61.10%
Estrogen receptor binding + 0.8454 84.54%
Androgen receptor binding + 0.7380 73.80%
Thyroid receptor binding + 0.6278 62.78%
Glucocorticoid receptor binding + 0.6679 66.79%
Aromatase binding + 0.5987 59.87%
PPAR gamma + 0.8045 80.45%
Honey bee toxicity - 0.6716 67.16%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9631 96.31%

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 99.58% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.48% 90.08%
CHEMBL4072 P07858 Cathepsin B 98.31% 93.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.21% 96.09%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 96.54% 89.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.14% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.75% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.08% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.07% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 92.40% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.65% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.60% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.81% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 88.13% 85.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.04% 97.64%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 86.92% 89.44%
CHEMBL255 P29275 Adenosine A2b receptor 86.83% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.50% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 86.36% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.07% 97.25%
CHEMBL3891 P07384 Calpain 1 85.79% 93.04%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.75% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.14% 97.14%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.04% 88.56%
CHEMBL1937 Q92769 Histone deacetylase 2 83.36% 94.75%
CHEMBL1949 P62937 Cyclophilin A 83.04% 98.57%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.80% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.83% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.95% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.80% 93.56%

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 146683666
LOTUS LTS0248349
wikiData Q104202988