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Kirromycin

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 4365dfef-3baf-47ca-90e6-558ceb2bc781
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
IUPAC Name (2S)-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-2-oxo-1H-pyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trienyl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dienyl]-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]butanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H60N2O12/c1-9-11-13-21-31-42(6,7)38(50)39(51)43(54,57-31)28(10-2)40(52)44-23-17-16-19-26(4)36(55-8)27(5)37-35(49)34(48)30(56-37)20-15-12-14-18-25(3)33(47)32-29(46)22-24-45-41(32)53/h9,11-22,24,27-28,30-31,34-39,48-51,54H,10,23H2,1-8H3,(H,44,52)(H2,45,46,53)/b11-9-,14-12+,17-16+,20-15+,21-13+,25-18+,26-19+/t27-,28-,30-,31+,34+,35+,36-,37+,38+,39-,43-/m1/s1
InChI Key HMSYAPGFKGSXAJ-PAHGNTJYSA-N
Popularity 160 references in papers

Physical and Chemical Properties

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Molecular Formula C43H60N2O12
Molecular Weight 796.90 g/mol
Exact Mass 796.41462535 g/mol
Topological Polar Surface Area (TPSA) 224.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.07
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 17

Synonyms

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Mocimycin
Delvomycin
Mocimycin [INN]
50935-71-2
PO3AA461HS
Antibiotic MYC 8003
MYC 8003
(2S)-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(2-hydroxy-4-oxo-1H-pyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trienyl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dienyl]-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]butanamide
Mocimicina
Mocimycine
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Kirromycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6679 66.79%
Caco-2 - 0.8611 86.11%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6962 69.62%
OATP2B1 inhibitior + 0.5690 56.90%
OATP1B1 inhibitior + 0.8166 81.66%
OATP1B3 inhibitior + 0.9287 92.87%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9041 90.41%
P-glycoprotein inhibitior + 0.7483 74.83%
P-glycoprotein substrate + 0.7890 78.90%
CYP3A4 substrate + 0.7181 71.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8649 86.49%
CYP3A4 inhibition - 0.5361 53.61%
CYP2C9 inhibition - 0.6720 67.20%
CYP2C19 inhibition - 0.7083 70.83%
CYP2D6 inhibition - 0.8652 86.52%
CYP1A2 inhibition - 0.6575 65.75%
CYP2C8 inhibition + 0.7615 76.15%
CYP inhibitory promiscuity + 0.5207 52.07%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5607 56.07%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9058 90.58%
Skin irritation - 0.7816 78.16%
Skin corrosion - 0.9332 93.32%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7668 76.68%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8231 82.31%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6201 62.01%
Acute Oral Toxicity (c) III 0.5909 59.09%
Estrogen receptor binding + 0.8026 80.26%
Androgen receptor binding + 0.7058 70.58%
Thyroid receptor binding + 0.6356 63.56%
Glucocorticoid receptor binding + 0.7333 73.33%
Aromatase binding + 0.5740 57.40%
PPAR gamma + 0.7468 74.68%
Honey bee toxicity - 0.6389 63.89%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.8763 87.63%

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 99.38% 91.11%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 97.48% 92.88%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.89% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.57% 94.45%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 95.82% 83.10%
CHEMBL2581 P07339 Cathepsin D 94.90% 98.95%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 94.52% 85.30%
CHEMBL2996 Q05655 Protein kinase C delta 93.37% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.64% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.29% 93.03%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.96% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.66% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 87.36% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.72% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.69% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.10% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 85.09% 98.59%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.33% 97.28%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.60% 95.64%
CHEMBL4208 P20618 Proteasome component C5 82.37% 90.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.84% 89.34%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.70% 96.90%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.95% 97.21%
CHEMBL2535 P11166 Glucose transporter 80.91% 98.75%
CHEMBL221 P23219 Cyclooxygenase-1 80.64% 90.17%

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 135484176
LOTUS LTS0181441
wikiData Q27286661