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Tenvermectin 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 b3e2540e-f56b-4357-a912-22bc0905356c
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name (1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21S,24S)-22-ethyl-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',6',11,13-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
SMILES (Canonical) CCC1=CC2C(=O)OC3CC(CC=C(C(C(C=CC=C4C2(C(C1O)OC4)O)C)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C3)CCC(C(O7)C)C
SMILES (Isomeric) CCC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/[C@H]([C@H](/C=C/C=C\4/[C@@]2([C@@H]([C@H]1O)OC4)O)C)O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C3)CC[C@@H]([C@H](O7)C)C
InChI InChI=1S/C46H70O14/c1-10-30-18-34-44(49)56-33-19-32(60-45(22-33)17-16-24(2)27(5)59-45)15-14-26(4)41(25(3)12-11-13-31-23-53-43(40(30)48)46(31,34)50)57-38-21-36(52-9)42(29(7)55-38)58-37-20-35(51-8)39(47)28(6)54-37/h11-14,18,24-25,27-29,32-43,47-48,50H,10,15-17,19-23H2,1-9H3/b12-11+,26-14+,31-13+/t24-,25-,27+,28-,29-,32+,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,45-,46+/m0/s1
InChI Key BCSHYJUZBCFRJQ-AHVXLLATSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C46H70O14
Molecular Weight 847.00 g/mol
Exact Mass 846.47655690 g/mol
Topological Polar Surface Area (TPSA) 170.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 4.97
H-Bond Acceptor 14
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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RefChem:932717
(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21S,24S)-22-ethyl-21,24-dihydroxy-12-((2R,4S,5S,6S)-5-((2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl)oxy-5',6',11,13-tetramethylspiro(3,7,19-trioxatetracyclo(15.6.1.14,8.020,24)pentacosa-10,14,16,22-tetraene-6,2'-oxane)-2-one

2D Structure

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2D Structure of Tenvermectin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9676 96.76%
Caco-2 - 0.8719 87.19%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8053 80.53%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8697 86.97%
OATP1B3 inhibitior + 0.9333 93.33%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9634 96.34%
P-glycoprotein inhibitior + 0.7793 77.93%
P-glycoprotein substrate + 0.9056 90.56%
CYP3A4 substrate + 0.7481 74.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8929 89.29%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.9071 90.71%
CYP2C19 inhibition - 0.9025 90.25%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9045 90.45%
CYP2C8 inhibition + 0.7370 73.70%
CYP inhibitory promiscuity - 0.6859 68.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5219 52.19%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9128 91.28%
Skin irritation + 0.5259 52.59%
Skin corrosion - 0.9409 94.09%
Ames mutagenesis - 0.7170 71.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7347 73.47%
Micronuclear - 0.8300 83.00%
Hepatotoxicity + 0.8000 80.00%
skin sensitisation - 0.9118 91.18%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8848 88.48%
Acute Oral Toxicity (c) III 0.4494 44.94%
Estrogen receptor binding + 0.8742 87.42%
Androgen receptor binding + 0.8029 80.29%
Thyroid receptor binding + 0.5234 52.34%
Glucocorticoid receptor binding + 0.7688 76.88%
Aromatase binding + 0.6428 64.28%
PPAR gamma + 0.7758 77.58%
Honey bee toxicity + 0.7923 79.23%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9747 97.47%

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 97.72% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 97.11% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.95% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.29% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.31% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.77% 91.11%
CHEMBL1871 P10275 Androgen Receptor 92.06% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.91% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.45% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.63% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.38% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.39% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.33% 92.62%
CHEMBL226 P30542 Adenosine A1 receptor 86.95% 95.93%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.52% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.58% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.29% 97.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.91% 99.23%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.61% 97.36%
CHEMBL255 P29275 Adenosine A2b receptor 84.52% 98.59%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.47% 97.28%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.96% 94.80%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.93% 93.40%
CHEMBL2581 P07339 Cathepsin D 81.77% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.75% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.04% 97.14%

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 139591317
LOTUS LTS0005087
wikiData Q104923620