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Cervimycin B

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 0f641107-653e-4d49-8198-cf8c871a3bda
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-methyl-3-oxopropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H80O25/c1-25(59(70)71)60(72)84-42-14-19-47(77-32(42)8)82-39-12-17-45(75-29(39)5)81-38-11-18-46(76-28(38)4)83-40-13-20-48(78-30(40)6)85-56-35-23-33-22-34-52(37(64)24-43(73-9)53(34)65)54(66)51(33)58(69)61(35,57(68)50(26(2)62)55(56)67)86-49-21-15-41(31(7)79-49)80-44-16-10-36(63)27(3)74-44/h22,24-25,27-32,35-36,38-42,44-49,56,63,66,68H,10-21,23H2,1-9H3,(H,70,71)/t25?,27-,28+,29+,30-,31-,32+,35-,36+,38+,39+,40+,41+,42+,44+,45+,46+,47+,48+,49+,56-,61+/m1/s1
InChI Key BWIAPPHQSUHPDB-IWCGXAMISA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C61H80O25
Molecular Weight 1213.30 g/mol
Exact Mass 1212.49886803 g/mol
Topological Polar Surface Area (TPSA) 330.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 5.47
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 B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9622 96.22%
Caco-2 - 0.8593 85.93%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6141 61.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8016 80.16%
OATP1B3 inhibitior + 0.8162 81.62%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior + 0.9665 96.65%
P-glycoprotein inhibitior + 0.7455 74.55%
P-glycoprotein substrate + 0.7454 74.54%
CYP3A4 substrate + 0.7284 72.84%
CYP2C9 substrate - 0.8036 80.36%
CYP2D6 substrate - 0.8840 88.40%
CYP3A4 inhibition - 0.9312 93.12%
CYP2C9 inhibition - 0.8686 86.86%
CYP2C19 inhibition - 0.8067 80.67%
CYP2D6 inhibition - 0.9002 90.02%
CYP1A2 inhibition - 0.5163 51.63%
CYP2C8 inhibition + 0.7515 75.15%
CYP inhibitory promiscuity - 0.9275 92.75%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5525 55.25%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.8980 89.80%
Skin irritation - 0.6586 65.86%
Skin corrosion - 0.9282 92.82%
Ames mutagenesis + 0.5427 54.27%
Human Ether-a-go-go-Related Gene inhibition + 0.7466 74.66%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.5341 53.41%
skin sensitisation - 0.8177 81.77%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7059 70.59%
Acute Oral Toxicity (c) II 0.3708 37.08%
Estrogen receptor binding + 0.7852 78.52%
Androgen receptor binding + 0.7397 73.97%
Thyroid receptor binding + 0.6408 64.08%
Glucocorticoid receptor binding + 0.8072 80.72%
Aromatase binding + 0.6926 69.26%
PPAR gamma + 0.8180 81.80%
Honey bee toxicity - 0.6782 67.82%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9534 95.34%

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 99.54% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.82% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.83% 96.38%
CHEMBL2581 P07339 Cathepsin D 96.97% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.04% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.18% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.96% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 91.78% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.64% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.59% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.46% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.43% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.17% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.13% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.10% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 87.89% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.63% 90.71%
CHEMBL226 P30542 Adenosine A1 receptor 87.49% 95.93%
CHEMBL2179 P04062 Beta-glucocerebrosidase 86.40% 85.31%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.11% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.89% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.49% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.01% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 81.89% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.39% 93.56%

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 11693822
LOTUS LTS0235752
wikiData Q77479449