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Microsporanate 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 cccdcb31-a2dd-487a-9de1-68a4f943f0be
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name [(2S,3S,4R,6R)-6-[[(1S,5S,6R,9S,11E,13S,16S,17S,18S,20S,21R,22S)-5,23-dihydroxy-9-[(2R,4S,5R,6R)-5-(methoxycarbonylamino)-4,6-dimethyl-4-nitrooxan-2-yl]oxy-8,12,18,20,22-pentamethyl-25,27-dioxo-3-[(E)-3-oxobut-1-enyl]-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-3,7,11,14,23-pentaen-17-yl]oxy]-4-[(2S,4R,5R,6S)-5-[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate
SMILES (Canonical) CC1CC(C(C2C1C3(C(C=C2)C(=CCC(C(=CC4C(C=C(CC45C(=O)C(=C3O)C(=O)O5)C=CC(=O)C)O)C)OC6CC(C(C(O6)C)NC(=O)OC)(C)[N+](=O)[O-])C)C)OC7CC(C(C(O7)C)OC(=O)C)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)O)O)O)C
SMILES (Isomeric) C[C@H]1C[C@@H]([C@@H]([C@@H]2[C@@H]1[C@]3([C@@H](C=C2)/C(=C/C[C@@H](C(=C[C@@H]4[C@H](C=C(C[C@@]45C(=O)C(=C3O)C(=O)O5)/C=C/C(=O)C)O)C)O[C@H]6C[C@]([C@H]([C@H](O6)C)NC(=O)OC)(C)[N+](=O)[O-])/C)C)O[C@H]7C[C@H]([C@H]([C@@H](O7)C)OC(=O)C)O[C@H]8C[C@H]([C@H]([C@@H](O8)C)O[C@@H]9C[C@H]([C@H]([C@@H](O9)C)O)O)O)C
InChI InChI=1S/C64H90N2O23/c1-28-14-19-45(85-50-27-62(11,66(77)78)57(36(9)83-50)65-61(76)79-13)29(2)21-41-42(69)22-38(16-15-32(5)67)26-64(41)59(74)51(60(75)89-64)58(73)63(12)40(28)18-17-39-52(63)30(3)20-31(4)54(39)87-49-25-46(56(35(8)82-49)84-37(10)68)86-47-24-44(71)55(34(7)81-47)88-48-23-43(70)53(72)33(6)80-48/h14-18,21-22,30-31,33-36,39-50,52-57,69-73H,19-20,23-27H2,1-13H3,(H,65,76)/b16-15+,28-14+,29-21?,58-51?/t30-,31-,33-,34-,35-,36+,39-,40-,41+,42-,43+,44+,45-,46+,47-,48+,49-,50-,52+,53-,54-,55-,56-,57-,62-,63+,64-/m0/s1
InChI Key MIEBDRBFNCHPKK-PSKMVQGPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C64H90N2O23
Molecular Weight 1255.40 g/mol
Exact Mass 1254.59343712 g/mol
Topological Polar Surface Area (TPSA) 346.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 5.37
H-Bond Acceptor 23
H-Bond Donor 6
Rotatable Bonds 13

Synonyms

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RefChem:158798
((2S,3S,4R,6R)-6-(((1S,5S,6R,9S,11E,13S,16S,17S,18S,20S,21R,22S)-5,23-dihydroxy-9-((2R,4S,5R,6R)-5-(methoxycarbonylamino)-4,6-dimethyl-4-nitrooxan-2-yl)oxy-8,12,18,20,22-pentamethyl-25,27-dioxo-3-((E)-3-oxobut-1-enyl)-26-oxapentacyclo(22.2.1.01,6.013,22.016,21)heptacosa-3,7,11,14,23-pentaen-17-yl)oxy)-4-((2S,4R,5R,6S)-5-((2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl)oxy-2-methyloxan-3-yl) acetate
[(2S,3S,4R,6R)-6-[[(1S,5S,6R,9S,11E,13S,16S,17S,18S,20S,21R,22S)-5,23-dihydroxy-9-[(2R,4S,5R,6R)-5-(methoxycarbonylamino)-4,6-dimethyl-4-nitrooxan-2-yl]oxy-8,12,18,20,22-pentamethyl-25,27-dioxo-3-[(E)-3-oxobut-1-enyl]-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-3,7,11,14,23-pentaen-17-yl]oxy]-4-[(2S,4R,5R,6S)-5-[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate
CHEBI:207543

2D Structure

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2D Structure of Microsporanate C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8967 89.67%
Caco-2 - 0.8600 86.00%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.3594 35.94%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8001 80.01%
OATP1B3 inhibitior + 0.9353 93.53%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9709 97.09%
P-glycoprotein inhibitior + 0.7446 74.46%
P-glycoprotein substrate + 0.8396 83.96%
CYP3A4 substrate + 0.7637 76.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8681 86.81%
CYP3A4 inhibition - 0.6334 63.34%
CYP2C9 inhibition - 0.6832 68.32%
CYP2C19 inhibition - 0.6406 64.06%
CYP2D6 inhibition - 0.8719 87.19%
CYP1A2 inhibition - 0.6905 69.05%
CYP2C8 inhibition + 0.8285 82.85%
CYP inhibitory promiscuity - 0.7348 73.48%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Danger 0.4602 46.02%
Eye corrosion - 0.9780 97.80%
Eye irritation - 0.8973 89.73%
Skin irritation - 0.7496 74.96%
Skin corrosion - 0.9144 91.44%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7517 75.17%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.6418 64.18%
skin sensitisation - 0.8276 82.76%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.6717 67.17%
Acute Oral Toxicity (c) III 0.5402 54.02%
Estrogen receptor binding + 0.7318 73.18%
Androgen receptor binding + 0.7624 76.24%
Thyroid receptor binding + 0.6913 69.13%
Glucocorticoid receptor binding + 0.8099 80.99%
Aromatase binding + 0.6712 67.12%
PPAR gamma + 0.8226 82.26%
Honey bee toxicity - 0.5808 58.08%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9778 97.78%

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 99.55% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.44% 86.33%
CHEMBL2581 P07339 Cathepsin D 95.39% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.99% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.90% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.40% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.26% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.95% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.80% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.24% 91.07%
CHEMBL3401 O75469 Pregnane X receptor 88.51% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 88.36% 95.64%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.26% 92.94%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.10% 94.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.00% 94.08%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 86.39% 97.53%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.80% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 85.48% 91.19%
CHEMBL5028 O14672 ADAM10 85.44% 97.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.07% 97.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.83% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.91% 89.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.46% 96.95%
CHEMBL221 P23219 Cyclooxygenase-1 82.43% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.08% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.99% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.88% 97.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.44% 92.88%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.90% 96.90%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.72% 91.24%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.67% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.59% 93.56%

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 139589720
LOTUS LTS0004682
wikiData Q105164562