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Doramectin congener 3

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 572db136-020f-4cad-8936-930beabd6cbb
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins
IUPAC Name (1S,4'S,5'S,6'R,10Z,12Z,14S,15S,16Z,19R,21R)-6'-cyclohexyl-4',7,15-trihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3-one
SMILES (Canonical) CC1C=CC=C(C2=C(C=C(C(=C2)O)C)C(=O)OC3CC(CC=C(C1O)C)OC4(C3)CC(C(C(O4)C5CCCCC5)C)O)C
SMILES (Isomeric) C[C@H]1/C=C\C=C(/C2=C(C=C(C(=C2)O)C)C(=O)O[C@H]3C[C@@H](C/C=C(\[C@H]1O)/C)O[C@]4(C3)C[C@@H]([C@@H]([C@H](O4)C5CCCCC5)C)O)\C
InChI InChI=1S/C36H50O7/c1-21-10-9-11-22(2)33(39)23(3)14-15-27-17-28(41-35(40)30-16-24(4)31(37)18-29(21)30)19-36(42-27)20-32(38)25(5)34(43-36)26-12-7-6-8-13-26/h9-11,14,16,18,22,25-28,32-34,37-39H,6-8,12-13,15,17,19-20H2,1-5H3/b11-9-,21-10-,23-14-/t22-,25-,27+,28-,32-,33-,34-,36-/m0/s1
InChI Key ZKHVASGSLKJDNR-OALJPBGDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C36H50O7
Molecular Weight 594.80 g/mol
Exact Mass 594.35565393 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 6.90
Atomic LogP (AlogP) 6.77
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Doramectin congener 3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9545 95.45%
Caco-2 - 0.8178 81.78%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.8608 86.08%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8435 84.35%
OATP1B3 inhibitior + 0.9286 92.86%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9714 97.14%
P-glycoprotein inhibitior + 0.7498 74.98%
P-glycoprotein substrate + 0.6404 64.04%
CYP3A4 substrate + 0.6981 69.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8260 82.60%
CYP3A4 inhibition - 0.7805 78.05%
CYP2C9 inhibition - 0.8255 82.55%
CYP2C19 inhibition - 0.7286 72.86%
CYP2D6 inhibition - 0.9258 92.58%
CYP1A2 inhibition - 0.6782 67.82%
CYP2C8 inhibition + 0.6940 69.40%
CYP inhibitory promiscuity - 0.8369 83.69%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5808 58.08%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9334 93.34%
Skin irritation - 0.6431 64.31%
Skin corrosion - 0.9476 94.76%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6898 68.98%
Micronuclear - 0.6900 69.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.7983 79.83%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7951 79.51%
Acute Oral Toxicity (c) I 0.3750 37.50%
Estrogen receptor binding + 0.8914 89.14%
Androgen receptor binding + 0.7136 71.36%
Thyroid receptor binding - 0.5102 51.02%
Glucocorticoid receptor binding + 0.8279 82.79%
Aromatase binding + 0.7270 72.70%
PPAR gamma + 0.7348 73.48%
Honey bee toxicity - 0.7294 72.94%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9887 98.87%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.65% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.90% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.00% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.90% 89.00%
CHEMBL230 P35354 Cyclooxygenase-2 93.33% 89.63%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.27% 93.03%
CHEMBL3401 O75469 Pregnane X receptor 92.46% 94.73%
CHEMBL2581 P07339 Cathepsin D 91.03% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 91.03% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.93% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.50% 96.61%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.46% 93.40%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.14% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.97% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.58% 85.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.47% 91.07%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.23% 99.15%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.14% 97.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.94% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.04% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.59% 94.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.57% 82.69%
CHEMBL4530 P00488 Coagulation factor XIII 82.84% 96.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.55% 93.04%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.18% 83.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.41% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.14% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.51% 92.50%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.11% 90.24%

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 139587100
LOTUS LTS0238826
wikiData Q77521431