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Arimetamycin 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 7924ff3e-8f63-43b8-9a21-f70093834920
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name (2S,3S,4R)-4-[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2,5,7-trihydroxy-3,9-dimethoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
SMILES (Canonical) CC1C(C(CC(O1)OC2C(C(C(=O)C3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=C(C=C5O)OC)(C)O)OC)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2[C@@H]([C@](C(=O)C3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=C(C=C5O)OC)(C)O)OC)O)O
InChI InChI=1S/C27H28O12/c1-9-20(30)15(29)8-16(38-9)39-24-19-13(25(34)27(2,35)26(24)37-4)7-12-18(23(19)33)22(32)17-11(21(12)31)5-10(36-3)6-14(17)28/h5-7,9,15-16,20,24,26,28-30,33,35H,8H2,1-4H3/t9-,15-,16-,20-,24+,26-,27+/m0/s1
InChI Key IOBWMUZXCVXZEC-NFPJALKISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H28O12
Molecular Weight 544.50 g/mol
Exact Mass 544.15807632 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 0.76
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Arimetamycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8866 88.66%
Caco-2 - 0.7941 79.41%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5549 55.49%
OATP2B1 inhibitior - 0.7218 72.18%
OATP1B1 inhibitior + 0.8733 87.33%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8231 82.31%
P-glycoprotein inhibitior + 0.5766 57.66%
P-glycoprotein substrate + 0.5462 54.62%
CYP3A4 substrate + 0.6735 67.35%
CYP2C9 substrate - 0.8431 84.31%
CYP2D6 substrate - 0.8438 84.38%
CYP3A4 inhibition - 0.9105 91.05%
CYP2C9 inhibition - 0.9853 98.53%
CYP2C19 inhibition - 0.9721 97.21%
CYP2D6 inhibition - 0.9606 96.06%
CYP1A2 inhibition - 0.5895 58.95%
CYP2C8 inhibition - 0.5951 59.51%
CYP inhibitory promiscuity - 0.9818 98.18%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5796 57.96%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8970 89.70%
Skin irritation - 0.7786 77.86%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis + 0.8572 85.72%
Human Ether-a-go-go-Related Gene inhibition - 0.4478 44.78%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.5948 59.48%
skin sensitisation - 0.8947 89.47%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6985 69.85%
Acute Oral Toxicity (c) III 0.4693 46.93%
Estrogen receptor binding + 0.8433 84.33%
Androgen receptor binding + 0.6455 64.55%
Thyroid receptor binding + 0.5738 57.38%
Glucocorticoid receptor binding + 0.7749 77.49%
Aromatase binding + 0.6035 60.35%
PPAR gamma + 0.7705 77.05%
Honey bee toxicity - 0.7598 75.98%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8873 88.73%

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 99.42% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.93% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 96.86% 92.94%
CHEMBL1951 P21397 Monoamine oxidase A 96.56% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.39% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.32% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.42% 99.23%
CHEMBL4208 P20618 Proteasome component C5 94.39% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.74% 94.00%
CHEMBL2581 P07339 Cathepsin D 93.69% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.38% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.11% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.07% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.38% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 91.74% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 91.04% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.00% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.45% 91.07%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.02% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.32% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.72% 93.40%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.50% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.39% 94.45%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.20% 82.38%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.06% 95.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.46% 96.77%
CHEMBL3401 O75469 Pregnane X receptor 81.32% 94.73%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.48% 91.03%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.02% 97.33%

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 102111463
LOTUS LTS0248839
wikiData Q105116573