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Tmc-171C

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 185c396f-89b7-4e87-8317-e8cf33e60063
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name [(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2E,4S,5S,6E,8S,9S,10E,12S,13S,14E,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H72O15/c1-11-20(2)12-21(3)13-26(8)39(56-41-38(52)37(51)36(50)31(18-43)55-41)27(9)15-24(6)32(46)22(4)14-23(5)33(47)25(7)16-28(10)40(53)54-19-30(45)35(49)34(48)29(44)17-42/h13-16,20-22,25,27,29-39,41-52H,11-12,17-19H2,1-10H3/b23-14+,24-15+,26-13+,28-16+/t20-,21-,22-,25-,27-,29+,30+,31+,32-,33+,34+,35+,36+,37-,38-,39+,41-/m0/s1
InChI Key USAOLSWINIVBBG-YMTZBNGGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H72O15
Molecular Weight 805.00 g/mol
Exact Mass 804.48712159 g/mol
Topological Polar Surface Area (TPSA) 267.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 0.64
H-Bond Acceptor 15
H-Bond Donor 11
Rotatable Bonds 23

Synonyms

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RefChem:933146
TMC 171C
[(2R,3R,4R,5R)-2,3,4,5,6-Pentahydroxyhexyl] (2E,4S,5S,6E,8S,9S,10E,12S,13S,14E,16S,18S)-5,9-dihydroxy-2,4,6,8,10,12,14,16,18-nonamethyl-13-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosa-2,6,10,14-tetraenoate
CHEBI:202470

2D Structure

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2D Structure of Tmc-171C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5611 56.11%
Caco-2 - 0.8723 87.23%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7335 73.35%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.8364 83.64%
OATP1B3 inhibitior + 0.9306 93.06%
MATE1 inhibitior - 0.8812 88.12%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8706 87.06%
P-glycoprotein inhibitior + 0.7003 70.03%
P-glycoprotein substrate - 0.5338 53.38%
CYP3A4 substrate + 0.6686 66.86%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8858 88.58%
CYP3A4 inhibition - 0.8561 85.61%
CYP2C9 inhibition - 0.8879 88.79%
CYP2C19 inhibition - 0.8003 80.03%
CYP2D6 inhibition - 0.9102 91.02%
CYP1A2 inhibition - 0.8580 85.80%
CYP2C8 inhibition + 0.4915 49.15%
CYP inhibitory promiscuity - 0.9123 91.23%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7291 72.91%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9089 90.89%
Skin irritation - 0.7685 76.85%
Skin corrosion - 0.9563 95.63%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6499 64.99%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8633 86.33%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.5628 56.28%
Acute Oral Toxicity (c) III 0.6722 67.22%
Estrogen receptor binding + 0.8224 82.24%
Androgen receptor binding + 0.5761 57.61%
Thyroid receptor binding + 0.5407 54.07%
Glucocorticoid receptor binding + 0.7326 73.26%
Aromatase binding + 0.5958 59.58%
PPAR gamma + 0.7501 75.01%
Honey bee toxicity - 0.7189 71.89%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.7223 72.23%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.07% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.79% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 95.56% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.30% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.31% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.75% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.74% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 91.62% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.60% 97.21%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.04% 98.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.96% 96.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.45% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.43% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.51% 99.23%
CHEMBL4015 P41597 C-C chemokine receptor type 2 83.42% 98.57%
CHEMBL221 P23219 Cyclooxygenase-1 83.03% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.75% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.69% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.01% 97.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.65% 93.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.61% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.56% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.41% 89.34%
CHEMBL5255 O00206 Toll-like receptor 4 80.18% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.08% 97.09%

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 10747945
LOTUS LTS0250991
wikiData Q77371550