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Cirramycin F2

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 b0a5e0a9-1e84-45a5-b952-966d18482403
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 2-[(14E)-9-[4-(dimethylamino)-3-hydroxy-5-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde
SMILES (Canonical) CCC1C(C2C(O2)(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC3C(C(C(C(O3)C)OC4CCC(C(O4)C)O)N(C)C)O)CC=O)C)C)C
SMILES (Isomeric) CCC1C(C2C(O2)(/C=C/C(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC3C(C(C(C(O3)C)O[C@@H]4CC[C@H]([C@@H](O4)C)O)N(C)C)O)CC=O)C)C)C
InChI InChI=1S/C37H61NO12/c1-10-28-21(4)35-37(7,50-35)15-13-25(40)19(2)17-24(14-16-39)33(20(3)27(42)18-29(43)47-28)49-36-32(44)31(38(8)9)34(23(6)46-36)48-30-12-11-26(41)22(5)45-30/h13,15-16,19-24,26-28,30-36,41-42,44H,10-12,14,17-18H2,1-9H3/b15-13+/t19?,20?,21?,22-,23?,24?,26+,27?,28?,30+,31?,32?,33?,34?,35?,36?,37?/m0/s1
InChI Key SAOQQRXVSNNARU-HXDONHASSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H61NO12
Molecular Weight 711.90 g/mol
Exact Mass 711.41937638 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.55
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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Cirramycin F-2
120851-46-9
2-[(14E)-9-[4-(dimethylamino)-3-hydroxy-5-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-ethyl-7-hydroxy-2,8,12,16-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadec-14-en-10-yl]acetaldehyde
Cirramycin A1, 4'-O-(tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)-, (4'(2S,5R,6S))-

2D Structure

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2D Structure of Cirramycin F2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7908 79.08%
Caco-2 - 0.8542 85.42%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.9286 92.86%
Subcellular localzation Mitochondria 0.4631 46.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8632 86.32%
OATP1B3 inhibitior + 0.9145 91.45%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7634 76.34%
P-glycoprotein inhibitior + 0.7593 75.93%
P-glycoprotein substrate + 0.7755 77.55%
CYP3A4 substrate + 0.7070 70.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8545 85.45%
CYP3A4 inhibition - 0.6484 64.84%
CYP2C9 inhibition - 0.8534 85.34%
CYP2C19 inhibition - 0.8482 84.82%
CYP2D6 inhibition - 0.9092 90.92%
CYP1A2 inhibition - 0.8576 85.76%
CYP2C8 inhibition + 0.6600 66.00%
CYP inhibitory promiscuity - 0.9627 96.27%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5346 53.46%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9232 92.32%
Skin irritation - 0.7541 75.41%
Skin corrosion - 0.9132 91.32%
Ames mutagenesis - 0.5054 50.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3860 38.60%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.6645 66.45%
skin sensitisation - 0.8579 85.79%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7508 75.08%
Acute Oral Toxicity (c) III 0.6038 60.38%
Estrogen receptor binding + 0.7775 77.75%
Androgen receptor binding + 0.6632 66.32%
Thyroid receptor binding - 0.5617 56.17%
Glucocorticoid receptor binding + 0.7591 75.91%
Aromatase binding + 0.5838 58.38%
PPAR gamma + 0.7224 72.24%
Honey bee toxicity - 0.6037 60.37%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.7800 78.00%
Fish aquatic toxicity + 0.8012 80.12%

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 98.43% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.24% 95.93%
CHEMBL2581 P07339 Cathepsin D 94.72% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.36% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.34% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.70% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.30% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.48% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.02% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.66% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.02% 100.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.94% 85.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.52% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.71% 93.56%
CHEMBL2664 P23526 Adenosylhomocysteinase 84.50% 86.67%
CHEMBL233 P35372 Mu opioid receptor 83.90% 97.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.54% 99.17%
CHEMBL1902 P62942 FK506-binding protein 1A 81.66% 97.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.94% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.93% 96.00%
CHEMBL1937 Q92769 Histone deacetylase 2 80.92% 94.75%
CHEMBL3401 O75469 Pregnane X receptor 80.46% 94.73%

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 6440083
LOTUS LTS0022872
wikiData Q105249014