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mycalamide 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 bc33fb08-a03d-45ac-ba2a-35d3dfcfcdcf
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name (2S)-N-[[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5,5-dimethyloxan-2-yl]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
SMILES (Canonical) CC1C(OC(CC1=C)(C(C(=O)NCC2C(C(C(C(O2)CO)(C)C)O)O)O)OC)C
SMILES (Isomeric) C[C@H]1[C@H](O[C@](CC1=C)([C@@H](C(=O)NC[C@@H]2[C@@H]([C@H](C([C@H](O2)CO)(C)C)O)O)O)OC)C
InChI InChI=1S/C20H35NO8/c1-10-7-20(27-6,29-12(3)11(10)2)17(25)18(26)21-8-13-15(23)16(24)19(4,5)14(9-22)28-13/h11-17,22-25H,1,7-9H2,2-6H3,(H,21,26)/t11-,12-,13-,14-,15+,16-,17-,20-/m1/s1
InChI Key DCZMMILMODFEMS-AUYDAGNDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H35NO8
Molecular Weight 417.50 g/mol
Exact Mass 417.23626707 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -0.68
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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(2S)-N-(((2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5,5-dimethyloxan-2-yl)methyl)-2-hydroxy-2-((2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl)acetamide
(2S)-N-[[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5,5-dimethyloxan-2-yl]methyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
RefChem:160227
272775-85-6
CHEMBL509856
SCHEMBL23918914

2D Structure

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2D Structure of mycalamide C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8187 81.87%
Caco-2 - 0.8036 80.36%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7313 73.13%
OATP2B1 inhibitior - 0.8602 86.02%
OATP1B1 inhibitior + 0.8851 88.51%
OATP1B3 inhibitior + 0.9251 92.51%
MATE1 inhibitior - 0.9266 92.66%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8168 81.68%
P-glycoprotein inhibitior - 0.7443 74.43%
P-glycoprotein substrate - 0.5122 51.22%
CYP3A4 substrate + 0.6475 64.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8761 87.61%
CYP3A4 inhibition - 0.9236 92.36%
CYP2C9 inhibition - 0.8433 84.33%
CYP2C19 inhibition - 0.8511 85.11%
CYP2D6 inhibition - 0.8871 88.71%
CYP1A2 inhibition - 0.8803 88.03%
CYP2C8 inhibition - 0.7497 74.97%
CYP inhibitory promiscuity - 0.8169 81.69%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6358 63.58%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9598 95.98%
Skin irritation - 0.7712 77.12%
Skin corrosion - 0.9343 93.43%
Ames mutagenesis - 0.5691 56.91%
Human Ether-a-go-go-Related Gene inhibition - 0.5276 52.76%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8140 81.40%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.6304 63.04%
Estrogen receptor binding + 0.6328 63.28%
Androgen receptor binding - 0.4853 48.53%
Thyroid receptor binding + 0.6482 64.82%
Glucocorticoid receptor binding + 0.6851 68.51%
Aromatase binding + 0.6960 69.60%
PPAR gamma - 0.5085 50.85%
Honey bee toxicity - 0.7005 70.05%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity - 0.3946 39.46%

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 98.52% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.14% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.06% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.88% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 88.56% 91.19%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.69% 98.05%
CHEMBL3401 O75469 Pregnane X receptor 87.39% 94.73%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.18% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.07% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.98% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.55% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.21% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.79% 94.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.71% 91.24%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.04% 96.90%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.63% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.61% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.44% 95.89%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.08% 95.36%

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 10002037
LOTUS LTS0124562
wikiData Q104976162