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Antibiotic DC 11

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 dbb70979-77db-4879-82ce-c1596fc463a2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name [(2S,3S,4R,6R)-6-[[(5S,6R,7E,9S,11Z,13S,16S,17S,18S,20S,21R,22S,23E)-3-formyl-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-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-2,7,11,14,23-pentaen-17-yl]oxy]-4-[(2S,5R,6S)-5-[(2S,4R,5R,6S)-4-hydroxy-5-[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C67H96N2O24/c1-30-14-18-47(88-54-28-65(11,69(79)80)60(38(9)86-54)68-64(78)81-13)31(2)23-43-45(73)24-40(29-70)27-67(43)62(76)55(63(77)93-67)61(75)66(12)42(30)16-15-41-56(66)32(3)22-33(4)57(41)92-53-26-49(59(37(8)85-53)87-39(10)71)90-50-21-19-48(35(6)83-50)89-52-25-46(74)58(36(7)84-52)91-51-20-17-44(72)34(5)82-51/h14-16,23,27,29,32-38,41-54,56-60,72-75H,17-22,24-26,28H2,1-13H3,(H,68,78)/b30-14-,31-23+,61-55+/t32-,33-,34-,35-,36-,37-,38+,41-,42-,43+,44+,45-,46+,47-,48+,49+,50-,51-,52-,53-,54-,56+,57-,58-,59-,60-,65-,66+,67?/m0/s1
InChI Key QJHKLHNBQRGOCT-QRKDYCPOSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C67H96N2O24
Molecular Weight 1313.50 g/mol
Exact Mass 1312.63530193 g/mol
Topological Polar Surface Area (TPSA) 344.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.36
H-Bond Acceptor 24
H-Bond Donor 5
Rotatable Bonds 14

Synonyms

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DC-11
Antlermicin A
Antibiotic DC 11
SCHEMBL5478825
QJHKLHNBQRGOCT-QRKDYCPOSA-N

2D Structure

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2D Structure of Antibiotic DC 11

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9511 95.11%
Caco-2 - 0.8593 85.93%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.3898 38.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7902 79.02%
OATP1B3 inhibitior + 0.9335 93.35%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7822 78.22%
BSEP inhibitior + 0.9746 97.46%
P-glycoprotein inhibitior + 0.7435 74.35%
P-glycoprotein substrate + 0.8411 84.11%
CYP3A4 substrate + 0.7643 76.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8675 86.75%
CYP3A4 inhibition - 0.6264 62.64%
CYP2C9 inhibition - 0.6522 65.22%
CYP2C19 inhibition - 0.6174 61.74%
CYP2D6 inhibition - 0.8668 86.68%
CYP1A2 inhibition - 0.6857 68.57%
CYP2C8 inhibition + 0.8474 84.74%
CYP inhibitory promiscuity - 0.6671 66.71%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Danger 0.4602 46.02%
Eye corrosion - 0.9782 97.82%
Eye irritation - 0.8967 89.67%
Skin irritation - 0.7479 74.79%
Skin corrosion - 0.9132 91.32%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7383 73.83%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.7293 72.93%
skin sensitisation - 0.8281 82.81%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.6963 69.63%
Acute Oral Toxicity (c) III 0.5376 53.76%
Estrogen receptor binding + 0.7005 70.05%
Androgen receptor binding + 0.7663 76.63%
Thyroid receptor binding + 0.6876 68.76%
Glucocorticoid receptor binding + 0.8110 81.10%
Aromatase binding + 0.6883 68.83%
PPAR gamma + 0.8208 82.08%
Honey bee toxicity - 0.5848 58.48%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9627 96.27%

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 99.45% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.26% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.85% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.75% 86.33%
CHEMBL2581 P07339 Cathepsin D 95.56% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.34% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.34% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.20% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 91.09% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 90.97% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.14% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.66% 92.94%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.26% 91.07%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 88.86% 95.64%
CHEMBL1871 P10275 Androgen Receptor 88.39% 96.43%
CHEMBL5028 O14672 ADAM10 87.88% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.84% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.04% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.52% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.33% 97.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.69% 93.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.44% 94.80%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.38% 99.17%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.68% 95.58%
CHEMBL1902 P62942 FK506-binding protein 1A 83.30% 97.05%
CHEMBL4208 P20618 Proteasome component C5 82.35% 90.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.33% 94.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.14% 97.14%

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 54681516
LOTUS LTS0196429
wikiData Q105222676