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Alchivemycin 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 4dd5074a-9304-4ad2-82af-0ae5d145f5dc
Taxonomy Organoheterocyclic compounds > Oxazinanes > 1,2-oxazinanes
IUPAC Name (3S,4R,5R,7S,9R,12S,13S,15S,20S,21R,22R,23R)-23-[(1R,2S)-1,2-dihydroxy-3-methylpent-3-enyl]-2,21,22-trihydroxy-5,7,13,20-tetramethyl-14,25-dioxa-24-azapentacyclo[22.2.2.03,12.04,9.013,15]octacosa-1,10-diene-26,27-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H53NO9/c1-7-18(3)29(38)32(41)28-33(42)30(39)19(4)10-8-9-11-24-35(6,44-24)22-13-12-21-15-17(2)14-20(5)25(21)26(22)31(40)27-23(37)16-36(28)45-34(27)43/h7,12-13,17,19-22,24-26,28-30,32-33,38-42H,8-11,14-16H2,1-6H3/t17-,19-,20+,21-,22-,24-,25+,26+,28-,29-,30+,32+,33+,35-/m0/s1
InChI Key ODWSFZQNKWSGRM-FATPKMAPSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C35H53NO9
Molecular Weight 631.80 g/mol
Exact Mass 631.37203227 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 3.39
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Alchivemycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6501 65.01%
Caco-2 - 0.8329 83.29%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5804 58.04%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8203 82.03%
OATP1B3 inhibitior + 0.9278 92.78%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7356 73.56%
P-glycoprotein inhibitior + 0.7140 71.40%
P-glycoprotein substrate + 0.7248 72.48%
CYP3A4 substrate + 0.7056 70.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8729 87.29%
CYP3A4 inhibition - 0.8949 89.49%
CYP2C9 inhibition - 0.8217 82.17%
CYP2C19 inhibition - 0.7891 78.91%
CYP2D6 inhibition - 0.8815 88.15%
CYP1A2 inhibition - 0.7508 75.08%
CYP2C8 inhibition + 0.7026 70.26%
CYP inhibitory promiscuity - 0.9673 96.73%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Danger 0.4567 45.67%
Eye corrosion - 0.9803 98.03%
Eye irritation - 0.9346 93.46%
Skin irritation - 0.7265 72.65%
Skin corrosion - 0.9145 91.45%
Ames mutagenesis - 0.6437 64.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7929 79.29%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.5352 53.52%
skin sensitisation - 0.8213 82.13%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.5819 58.19%
Acute Oral Toxicity (c) III 0.5770 57.70%
Estrogen receptor binding + 0.7669 76.69%
Androgen receptor binding + 0.7097 70.97%
Thyroid receptor binding - 0.5571 55.71%
Glucocorticoid receptor binding + 0.6912 69.12%
Aromatase binding + 0.6358 63.58%
PPAR gamma + 0.6924 69.24%
Honey bee toxicity - 0.6832 68.32%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9450 94.50%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.59% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.24% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.10% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.89% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.75% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.92% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.85% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.44% 93.40%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.17% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.14% 94.45%
CHEMBL2535 P11166 Glucose transporter 87.88% 98.75%
CHEMBL284 P27487 Dipeptidyl peptidase IV 87.23% 95.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.24% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.80% 93.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.76% 93.10%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.63% 97.25%
CHEMBL238 Q01959 Dopamine transporter 85.44% 95.88%
CHEMBL5255 O00206 Toll-like receptor 4 85.15% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 84.16% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.68% 97.14%
CHEMBL1902 P62942 FK506-binding protein 1A 83.46% 97.05%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.30% 91.07%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.26% 93.04%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.23% 89.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.54% 97.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.12% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.62% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 80.42% 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 139587258
LOTUS LTS0043294
wikiData Q77561304