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Tiahuramide 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 69ab1d22-0b6d-4500-9eaa-aac58becd921
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
SMILES (Canonical) CCCCCC1C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N2CCCC2C(=O)N(C(C(=O)O1)C(C)CC)C)CC3=CC=CC=C3)C(C)C)C)C(C)C)C
SMILES (Isomeric) CCCCC[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O1)[C@@H](C)CC)C)CC3=CC=CC=C3)C(C)C)C)C(C)C)C
InChI InChI=1S/C41H64N4O8/c1-11-13-15-22-31-28(8)36(46)42-33(25(3)4)39(49)43(9)34(26(5)6)40(50)53-32(24-29-19-16-14-17-20-29)38(48)45-23-18-21-30(45)37(47)44(10)35(27(7)12-2)41(51)52-31/h14,16-17,19-20,25-28,30-35H,11-13,15,18,21-24H2,1-10H3,(H,42,46)/t27-,28-,30-,31+,32-,33-,34-,35-/m0/s1
InChI Key XLHASFYAUGQJAG-YYUBPKKPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H64N4O8
Molecular Weight 741.00 g/mol
Exact Mass 740.47241501 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 7.60
Atomic LogP (AlogP) 4.77
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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DTXSID101319336
(3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-((2S)-butan-2-yl)-7,12,17-trimethyl-13-pentyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo(17.3.0)docosane-2,5,8,11,15,18-hexone
(3S,6S,9S,12S,13R,16S,19S)-3-benzyl-16-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pentyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
RefChem:189930
DTXCID401748762
CHEMBL4170730
CHEBI:209482

2D Structure

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2D Structure of Tiahuramide C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7324 73.24%
Caco-2 - 0.7912 79.12%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.4287 42.87%
OATP2B1 inhibitior + 0.5778 57.78%
OATP1B1 inhibitior + 0.8316 83.16%
OATP1B3 inhibitior + 0.9064 90.64%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9368 93.68%
P-glycoprotein inhibitior + 0.8199 81.99%
P-glycoprotein substrate + 0.8361 83.61%
CYP3A4 substrate + 0.6773 67.73%
CYP2C9 substrate - 0.6180 61.80%
CYP2D6 substrate - 0.8067 80.67%
CYP3A4 inhibition - 0.9128 91.28%
CYP2C9 inhibition - 0.8105 81.05%
CYP2C19 inhibition - 0.7431 74.31%
CYP2D6 inhibition - 0.9116 91.16%
CYP1A2 inhibition - 0.8907 89.07%
CYP2C8 inhibition + 0.6182 61.82%
CYP inhibitory promiscuity - 0.9417 94.17%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6465 64.65%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9241 92.41%
Skin irritation - 0.8093 80.93%
Skin corrosion - 0.9174 91.74%
Ames mutagenesis - 0.7591 75.91%
Human Ether-a-go-go-Related Gene inhibition + 0.6872 68.72%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5569 55.69%
skin sensitisation - 0.8974 89.74%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6513 65.13%
Acute Oral Toxicity (c) III 0.7525 75.25%
Estrogen receptor binding + 0.7795 77.95%
Androgen receptor binding + 0.7334 73.34%
Thyroid receptor binding + 0.5395 53.95%
Glucocorticoid receptor binding + 0.7359 73.59%
Aromatase binding + 0.5930 59.30%
PPAR gamma + 0.7524 75.24%
Honey bee toxicity - 0.8344 83.44%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6050 60.50%
Fish aquatic toxicity + 0.9086 90.86%

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 99.90% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.80% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.22% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.58% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.81% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.06% 97.64%
CHEMBL1978 P11511 Cytochrome P450 19A1 93.87% 91.76%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.07% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.96% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.85% 86.33%
CHEMBL1902 P62942 FK506-binding protein 1A 90.60% 97.05%
CHEMBL333 P08253 Matrix metalloproteinase-2 89.07% 96.31%
CHEMBL3524 P56524 Histone deacetylase 4 88.62% 92.97%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.02% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.57% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.57% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.80% 94.45%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.00% 99.18%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.51% 97.14%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 83.16% 90.24%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.40% 94.66%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.17% 93.03%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.94% 95.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.55% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.39% 85.14%

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 139589991
LOTUS LTS0066453
wikiData Q105329974