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Cervimycin 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 b3444866-dd63-464f-98ae-27c2a754a690
Taxonomy Benzenoids > Anthracenes > Anthraquinones > Anthraquinone glycosides
IUPAC Name 3-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[(2S,3S,6S)-6-[(2R,3S,6S)-6-[[(1R,4aS,12aR)-3-acetyl-4,6-dihydroxy-4a-[(2S,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-methoxy-2,5,7,10-tetraoxo-12,12a-dihydro-1H-tetracen-1-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2,2-dimethyl-3-oxopropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C62H82O25/c1-26(63)50-55(68)56(35-24-33-23-34-52(37(65)25-43(74-10)53(34)66)54(67)51(33)58(70)62(35,57(50)69)87-49-22-16-41(31(6)80-49)81-44-17-11-36(64)27(2)75-44)86-48-21-14-40(30(5)79-48)84-46-19-12-38(28(3)77-46)82-45-18-13-39(29(4)76-45)83-47-20-15-42(32(7)78-47)85-60(73)61(8,9)59(71)72/h23,25,27-32,35-36,38-42,44-49,56,64,67,69H,11-22,24H2,1-10H3,(H,71,72)/t27-,28+,29+,30-,31-,32+,35-,36+,38+,39+,40+,41+,42+,44+,45+,46+,47+,48+,49+,56-,62+/m1/s1
InChI Key DTTQURMKQUWCNN-ZVSUTAIVSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C62H82O25
Molecular Weight 1227.30 g/mol
Exact Mass 1226.51451810 g/mol
Topological Polar Surface Area (TPSA) 330.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 5.86
H-Bond Acceptor 24
H-Bond Donor 4
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Cervimycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9706 97.06%
Caco-2 - 0.8589 85.89%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6538 65.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7928 79.28%
OATP1B3 inhibitior + 0.8039 80.39%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7071 70.71%
BSEP inhibitior + 0.9521 95.21%
P-glycoprotein inhibitior + 0.7448 74.48%
P-glycoprotein substrate + 0.7518 75.18%
CYP3A4 substrate + 0.7374 73.74%
CYP2C9 substrate - 0.8033 80.33%
CYP2D6 substrate - 0.8833 88.33%
CYP3A4 inhibition - 0.8800 88.00%
CYP2C9 inhibition - 0.7510 75.10%
CYP2C19 inhibition - 0.6840 68.40%
CYP2D6 inhibition - 0.8549 85.49%
CYP1A2 inhibition + 0.5097 50.97%
CYP2C8 inhibition + 0.7786 77.86%
CYP inhibitory promiscuity - 0.9044 90.44%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5642 56.42%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.8976 89.76%
Skin irritation - 0.6862 68.62%
Skin corrosion - 0.9294 92.94%
Ames mutagenesis + 0.5581 55.81%
Human Ether-a-go-go-Related Gene inhibition + 0.7525 75.25%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.7880 78.80%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.5723 57.23%
Acute Oral Toxicity (c) I 0.3206 32.06%
Estrogen receptor binding + 0.7584 75.84%
Androgen receptor binding + 0.7408 74.08%
Thyroid receptor binding + 0.6542 65.42%
Glucocorticoid receptor binding + 0.7970 79.70%
Aromatase binding + 0.6784 67.84%
PPAR gamma + 0.8103 81.03%
Honey bee toxicity - 0.6715 67.15%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9672 96.72%

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 99.68% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.42% 85.14%
CHEMBL2581 P07339 Cathepsin D 97.44% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.50% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.44% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.12% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.28% 96.38%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 89.90% 93.04%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.88% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.70% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.39% 92.94%
CHEMBL1902 P62942 FK506-binding protein 1A 88.31% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.09% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.66% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 86.29% 91.19%
CHEMBL1951 P21397 Monoamine oxidase A 85.46% 91.49%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.29% 97.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.23% 85.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.23% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.09% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.28% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.27% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.52% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.88% 97.25%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.22% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.68% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.17% 99.17%

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 11557219
LOTUS LTS0000525
wikiData Q77491193