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Heneicomycin

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 ba539b8f-989e-4fc6-8657-54248633480e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name (2S)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-yl]-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trienyl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dienyl]butanamide
SMILES (Canonical) CCC(C(=O)NCC=CC=C(C)C(C(C)C1C(C(C(O1)C=CC=CC=C(C)C(=O)C2=C(C=CN(C2=O)C)O)O)O)OC)C3(CC(C(C(O3)C=CC=CC)(C)C)O)O
SMILES (Isomeric) CC[C@H](C(=O)NC/C=C/C=C(\C)/[C@H]([C@@H](C)[C@H]1[C@H]([C@H]([C@H](O1)/C=C/C=C/C=C(\C)/C(=O)C2=C(C=CN(C2=O)C)O)O)O)OC)[C@@]3(C[C@@H](C([C@@H](O3)/C=C/C=C/C)(C)C)O)O
InChI InChI=1S/C44H62N2O11/c1-10-12-14-22-34-43(6,7)33(48)26-44(54,57-34)30(11-2)41(52)45-24-18-17-20-28(4)39(55-9)29(5)40-38(51)37(50)32(56-40)21-16-13-15-19-27(3)36(49)35-31(47)23-25-46(8)42(35)53/h10,12-23,25,29-30,32-34,37-40,47-48,50-51,54H,11,24,26H2,1-9H3,(H,45,52)/b12-10+,15-13+,18-17+,21-16+,22-14+,27-19+,28-20+/t29-,30-,32-,33+,34+,37+,38+,39-,40+,44+/m1/s1
InChI Key VKGDSUWMXCVJEA-ZODLGNRVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H62N2O11
Molecular Weight 795.00 g/mol
Exact Mass 794.43536080 g/mol
Topological Polar Surface Area (TPSA) 195.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.11
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 17

Synonyms

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66170-37-4
Mocimycin, 30-deoxy-1-methyl-
(2S)-2-[(2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-yl]-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trienyl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dienyl]butanamide
(2S)-2-((2S,4S,6S)-2,4-dihydroxy-5,5-dimethyl-6-((1E,3E)-penta-1,3-dienyl)oxan-2-yl)-N-((2E,4E,6S,7R)-7-((2S,3S,4R,5R)-3,4-dihydroxy-5-((1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxopyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trienyl)oxolan-2-yl)-6-methoxy-5-methylocta-2,4-dienyl)butanamide
RefChem:145562
Antibiotic A 21A
30-Deoxy-1-methylmocimycin
A21A
SCHEMBL29363259
2H-Pyran-2-acetamide, N-((2E,4E,6S,7R)-7-((2S,3S,4R,5R)-5-((1E,3E,5E)-7-(1,2-dihydro-4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-6-methyl-7-oxo-1,3,5-heptatrienyl)tetrahydro-3,4-dihydroxy-2-furanyl)-6-methoxy-5-methyl-2,4-octadienyl)-alpha-ethyltetrahydro-2,4-dihydroxy-5,5-dimethyl-6-((1E,3Z)-1,3-pentadienyl)-, (alphaS,2S,4S,6S)-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Heneicomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6268 62.68%
Caco-2 - 0.8583 85.83%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4702 47.02%
OATP2B1 inhibitior + 0.5674 56.74%
OATP1B1 inhibitior + 0.8271 82.71%
OATP1B3 inhibitior + 0.9253 92.53%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.8912 89.12%
P-glycoprotein inhibitior + 0.7528 75.28%
P-glycoprotein substrate + 0.8000 80.00%
CYP3A4 substrate + 0.7252 72.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8670 86.70%
CYP3A4 inhibition - 0.7395 73.95%
CYP2C9 inhibition - 0.7692 76.92%
CYP2C19 inhibition - 0.7735 77.35%
CYP2D6 inhibition - 0.8579 85.79%
CYP1A2 inhibition - 0.7304 73.04%
CYP2C8 inhibition + 0.7395 73.95%
CYP inhibitory promiscuity - 0.8410 84.10%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5237 52.37%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9070 90.70%
Skin irritation - 0.7751 77.51%
Skin corrosion - 0.9274 92.74%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7460 74.60%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8514 85.14%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7377 73.77%
Acute Oral Toxicity (c) III 0.6052 60.52%
Estrogen receptor binding + 0.8007 80.07%
Androgen receptor binding + 0.7230 72.30%
Thyroid receptor binding + 0.6278 62.78%
Glucocorticoid receptor binding + 0.7518 75.18%
Aromatase binding + 0.5470 54.70%
PPAR gamma + 0.7485 74.85%
Honey bee toxicity - 0.6645 66.45%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9490 94.90%

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 99.21% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.09% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.52% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.50% 89.00%
CHEMBL4208 P20618 Proteasome component C5 91.87% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.76% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 89.76% 94.75%
CHEMBL255 P29275 Adenosine A2b receptor 87.09% 98.59%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.09% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.37% 85.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.07% 91.07%
CHEMBL1914 P06276 Butyrylcholinesterase 85.96% 95.00%
CHEMBL4072 P07858 Cathepsin B 84.80% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.39% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.31% 94.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.34% 91.03%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.94% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.83% 92.88%
CHEMBL340 P08684 Cytochrome P450 3A4 81.27% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.86% 90.71%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.65% 97.21%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.33% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.09% 95.89%

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 135612719
LOTUS LTS0226650
wikiData Q105287726