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Trichormamide D

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 39a4065d-ec99-42ea-b417-0a0f1b3c2ea2
Taxonomy Organic Polymers > Polypeptides
IUPAC Name 3-[(3E,6S,10R,16S,19R,22S,25R,28R,31S,34S)-19-benzyl-3-ethylidene-10-heptyl-31-(hydroxymethyl)-28-[(4-hydroxyphenyl)methyl]-16,25-bis(2-methylpropyl)-2,5,8,12,15,18,21,24,27,30,33-undecaoxo-22-propan-2-yl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontan-6-yl]propanamide
SMILES (Canonical) CCCCCCCC1CC(=O)NC(C(=O)NC(=CC)C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(C)C)CC3=CC=CC=C3)C(C)C)CC(C)C)CC4=CC=C(C=C4)O)CO)CCC(=O)N
SMILES (Isomeric) CCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(C)C)CC3=CC=CC=C3)C(C)C)CC(C)C)CC4=CC=C(C=C4)O)CO)CCC(=O)N
InChI InChI=1S/C64H96N12O14/c1-9-11-12-13-17-21-42-34-53(80)68-45(27-28-52(65)79)57(83)69-44(10-2)64(90)76-29-18-22-51(76)62(88)74-50(36-77)61(87)72-48(33-41-23-25-43(78)26-24-41)58(84)71-47(31-38(5)6)60(86)75-55(39(7)8)63(89)73-49(32-40-19-15-14-16-20-40)59(85)70-46(30-37(3)4)56(82)66-35-54(81)67-42/h10,14-16,19-20,23-26,37-39,42,45-51,55,77-78H,9,11-13,17-18,21-22,27-36H2,1-8H3,(H2,65,79)(H,66,82)(H,67,81)(H,68,80)(H,69,83)(H,70,85)(H,71,84)(H,72,87)(H,73,89)(H,74,88)(H,75,86)/b44-10+/t42-,45+,46+,47-,48-,49-,50+,51+,55+/m1/s1
InChI Key IGQWXWBFBZQMSX-GVHVATKXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C64H96N12O14
Molecular Weight 1257.50 g/mol
Exact Mass 1256.71689578 g/mol
Topological Polar Surface Area (TPSA) 395.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 0.95
H-Bond Acceptor 14
H-Bond Donor 13
Rotatable Bonds 19

Synonyms

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CHEMBL3597547
DTXSID101335429

2D Structure

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2D Structure of Trichormamide D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9478 94.78%
Caco-2 - 0.8678 86.78%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6363 63.63%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.8290 82.90%
OATP1B3 inhibitior + 0.9253 92.53%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7817 78.17%
BSEP inhibitior + 0.9781 97.81%
P-glycoprotein inhibitior + 0.7429 74.29%
P-glycoprotein substrate + 0.9002 90.02%
CYP3A4 substrate + 0.7247 72.47%
CYP2C9 substrate + 0.6000 60.00%
CYP2D6 substrate - 0.8633 86.33%
CYP3A4 inhibition - 0.6672 66.72%
CYP2C9 inhibition - 0.8627 86.27%
CYP2C19 inhibition - 0.8572 85.72%
CYP2D6 inhibition - 0.8741 87.41%
CYP1A2 inhibition - 0.9153 91.53%
CYP2C8 inhibition + 0.8190 81.90%
CYP inhibitory promiscuity - 0.9252 92.52%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5662 56.62%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.8972 89.72%
Skin irritation - 0.7726 77.26%
Skin corrosion - 0.9173 91.73%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6763 67.63%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.6091 60.91%
skin sensitisation - 0.8704 87.04%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7186 71.86%
Acute Oral Toxicity (c) III 0.6214 62.14%
Estrogen receptor binding + 0.7410 74.10%
Androgen receptor binding + 0.6999 69.99%
Thyroid receptor binding + 0.5475 54.75%
Glucocorticoid receptor binding + 0.6966 69.66%
Aromatase binding + 0.6905 69.05%
PPAR gamma + 0.7611 76.11%
Honey bee toxicity - 0.7476 74.76%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5748 57.48%
Fish aquatic toxicity + 0.9661 96.61%

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 99.94% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.51% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.26% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.17% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.77% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 98.10% 97.64%
CHEMBL3524 P56524 Histone deacetylase 4 97.21% 92.97%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.71% 90.08%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 95.53% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.90% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.88% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.69% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.66% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.30% 97.29%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.08% 93.00%
CHEMBL4071 P08311 Cathepsin G 93.19% 94.64%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.49% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.34% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.34% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 90.69% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.76% 86.33%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 89.41% 91.81%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.24% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.38% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.15% 97.14%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.92% 90.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.91% 93.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.60% 91.71%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.89% 95.50%
CHEMBL1902 P62942 FK506-binding protein 1A 85.63% 97.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.63% 100.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 85.59% 90.24%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.58% 95.00%
CHEMBL220 P22303 Acetylcholinesterase 85.35% 94.45%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.72% 88.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.60% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.84% 95.50%
CHEMBL2514 O95665 Neurotensin receptor 2 81.33% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.30% 89.00%

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 122183694
LOTUS LTS0146756
wikiData Q75069768