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Tmc-1 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 f299a030-f73c-4c69-9107-2d0c4bddf148
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (E)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-4,6-dimethyldec-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H40N2O7/c1-4-5-10-20(2)17-21(3)12-15-28(38)31-22-19-30(39,26(36)18-25(22)35)16-9-7-6-8-11-27(37)32-29-23(33)13-14-24(29)34/h6-9,11-12,15-16,19-21,26,33,36,39H,4-5,10,13-14,17-18H2,1-3H3,(H,31,38)(H,32,37)/b7-6+,11-8+,15-12+,16-9+/t20?,21?,26-,30+/m1/s1
InChI Key VAHXVYDDBKCOFD-NGQXCVFISA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C30H40N2O7
Molecular Weight 540.60 g/mol
Exact Mass 540.28355162 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.38
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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(2E)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-4,6-dimethyldec-2-enamide
tmc1-d
TMC-1 D
CHEBI:66237
LMFA08020206
Q27134779
(E)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-4,6-dimethyldec-2-enamide

2D Structure

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2D Structure of Tmc-1 D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7720 77.20%
Caco-2 - 0.8556 85.56%
Blood Brain Barrier - 0.5601 56.01%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8114 81.14%
OATP2B1 inhibitior + 0.5745 57.45%
OATP1B1 inhibitior + 0.8496 84.96%
OATP1B3 inhibitior + 0.9250 92.50%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior + 0.9797 97.97%
P-glycoprotein inhibitior + 0.7211 72.11%
P-glycoprotein substrate + 0.6845 68.45%
CYP3A4 substrate + 0.6836 68.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8846 88.46%
CYP3A4 inhibition - 0.7500 75.00%
CYP2C9 inhibition - 0.7807 78.07%
CYP2C19 inhibition - 0.7255 72.55%
CYP2D6 inhibition - 0.9080 90.80%
CYP1A2 inhibition - 0.8611 86.11%
CYP2C8 inhibition + 0.5257 52.57%
CYP inhibitory promiscuity - 0.8057 80.57%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6566 65.66%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9451 94.51%
Skin irritation - 0.7307 73.07%
Skin corrosion - 0.9337 93.37%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7936 79.36%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.5355 53.55%
skin sensitisation - 0.8456 84.56%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.5919 59.19%
Acute Oral Toxicity (c) III 0.5747 57.47%
Estrogen receptor binding + 0.7872 78.72%
Androgen receptor binding + 0.6952 69.52%
Thyroid receptor binding + 0.5195 51.95%
Glucocorticoid receptor binding + 0.6832 68.32%
Aromatase binding + 0.6100 61.00%
PPAR gamma + 0.6817 68.17%
Honey bee toxicity - 0.8200 82.00%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9568 95.68%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.44% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.63% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 96.36% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.81% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.19% 97.25%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.64% 89.34%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.21% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.95% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 90.63% 98.03%
CHEMBL268 P43235 Cathepsin K 89.84% 96.85%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.91% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.68% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.19% 91.19%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.62% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.50% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.36% 95.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.30% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.25% 96.90%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.15% 92.86%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.72% 94.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.66% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.64% 95.89%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.22% 97.29%

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 10098804
LOTUS LTS0144426
wikiData Q27134779