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Cymbimicin A

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 e05fea90-818a-4174-b095-90fe5e42d6d0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name (6E,13E,15E)-16-[6-[(3E,5E)-6-(4,5-dihydroxy-5,6-dimethyloxan-3-yl)-3-methylhexa-3,5-dienyl]-4,6-dimethoxyoxan-2-yl]-10-ethyl-5,9,11-trihydroxy-3-methoxy-2,6,12-trimethyl-N-[3-methyl-1-[(4-methyl-2-oxo-5-phenyloxolan-3-yl)amino]-1-oxobutan-2-yl]hexadeca-6,13,15-trienamide
SMILES (Canonical) CCC(C(CC=C(C)C(CC(C(C)C(=O)NC(C(C)C)C(=O)NC1C(C(OC1=O)C2=CC=CC=C2)C)OC)O)O)C(C(C)C=CC=CC3CC(CC(O3)(CCC(=CC=CC4COC(C(C4O)(C)O)C)C)OC)OC)O
SMILES (Isomeric) CCC(C(C/C=C(\C)/C(CC(C(C)C(=O)NC(C(C)C)C(=O)NC1C(C(OC1=O)C2=CC=CC=C2)C)OC)O)O)C(C(C)/C=C/C=C/C3CC(CC(O3)(CC/C(=C/C=C/C4COC(C(C4O)(C)O)C)/C)OC)OC)O
InChI InChI=1S/C59H92N2O14/c1-14-46(52(64)38(6)22-18-19-26-44-31-45(70-11)33-59(72-13,75-44)30-29-36(4)21-20-25-43-34-73-41(9)58(10,69)54(43)65)47(62)28-27-37(5)48(63)32-49(71-12)39(7)55(66)60-50(35(2)3)56(67)61-51-40(8)53(74-57(51)68)42-23-16-15-17-24-42/h15-27,35,38-41,43-54,62-65,69H,14,28-34H2,1-13H3,(H,60,66)(H,61,67)/b22-18+,25-20+,26-19+,36-21+,37-27+
InChI Key OTPHGOIPHMPUPP-IUECHDAESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C59H92N2O14
Molecular Weight 1053.40 g/mol
Exact Mass 1052.65485561 g/mol
Topological Polar Surface Area (TPSA) 232.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 6.75
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 27

Synonyms

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(6E,13E,15E)-16-[6-[(3E,5E)-6-(4,5-dihydroxy-5,6-dimethyloxan-3-yl)-3-methylhexa-3,5-dienyl]-4,6-dimethoxyoxan-2-yl]-10-ethyl-5,9,11-trihydroxy-3-methoxy-2,6,12-trimethyl-N-[3-methyl-1-[(4-methyl-2-oxo-5-phenyloxolan-3-yl)amino]-1-oxobutan-2-yl]hexadeca-6,13,15-trienamide

2D Structure

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2D Structure of Cymbimicin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6981 69.81%
Caco-2 - 0.8630 86.30%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7264 72.64%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.7989 79.89%
OATP1B3 inhibitior + 0.9260 92.60%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9311 93.11%
BSEP inhibitior + 0.9809 98.09%
P-glycoprotein inhibitior + 0.7462 74.62%
P-glycoprotein substrate + 0.8489 84.89%
CYP3A4 substrate + 0.7547 75.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8781 87.81%
CYP3A4 inhibition + 0.5535 55.35%
CYP2C9 inhibition - 0.7624 76.24%
CYP2C19 inhibition - 0.7737 77.37%
CYP2D6 inhibition - 0.8956 89.56%
CYP1A2 inhibition - 0.8367 83.67%
CYP2C8 inhibition + 0.8372 83.72%
CYP inhibitory promiscuity - 0.6955 69.55%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6036 60.36%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9002 90.02%
Skin irritation - 0.7466 74.66%
Skin corrosion - 0.9251 92.51%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7730 77.30%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8435 84.35%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7429 74.29%
Acute Oral Toxicity (c) III 0.6033 60.33%
Estrogen receptor binding + 0.8041 80.41%
Androgen receptor binding + 0.7535 75.35%
Thyroid receptor binding + 0.6973 69.73%
Glucocorticoid receptor binding + 0.8078 80.78%
Aromatase binding + 0.6022 60.22%
PPAR gamma + 0.8333 83.33%
Honey bee toxicity - 0.6046 60.46%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9810 98.10%

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 99.57% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.22% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.84% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 97.76% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.66% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.68% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.62% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.28% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.41% 95.56%
CHEMBL3776 Q14790 Caspase-8 91.60% 97.06%
CHEMBL1951 P21397 Monoamine oxidase A 91.59% 91.49%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.53% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.21% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.75% 100.00%
CHEMBL4072 P07858 Cathepsin B 90.09% 93.67%
CHEMBL5028 O14672 ADAM10 87.62% 97.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.76% 99.17%
CHEMBL255 P29275 Adenosine A2b receptor 86.53% 98.59%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.52% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.08% 96.47%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.82% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.12% 86.33%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.80% 90.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.66% 96.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.17% 97.25%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.05% 89.50%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.94% 80.00%
CHEMBL4208 P20618 Proteasome component C5 81.33% 90.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.06% 85.11%

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 10418621
LOTUS LTS0241306
wikiData Q105199725