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Paecilomycin 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 fc66b5a5-134e-4b95-b748-04c45790b007
Taxonomy Benzenoids > Phenol ethers > Anisoles
IUPAC Name (2R,4R,6S,7S,8R,9E,12S)-6,7,8,16-tetrahydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-14-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H24O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,12,14-15,17-18,20-23H,4,8H2,1-2H3/b5-3+/t9-,12+,14-,15+,17+,18+/m0/s1
InChI Key NWBBODCXRAHUEM-GJCWSATPSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C19H24O8
Molecular Weight 380.40 g/mol
Exact Mass 380.14711772 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 0.82
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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(2R,4R,6S,7S,8R,9E,12S)-6,7,8,16-tetrahydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraen-14-one
(2R,4R,6S,7S,8R,9E,12S)-6,7,8,16-tetrahydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo(13.4.0.02,4)nonadeca-1(15),9,16,18-tetraen-14-one
RefChem:169518
CHEBI:220682

2D Structure

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2D Structure of Paecilomycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8741 87.41%
Caco-2 - 0.6890 68.90%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.3945 39.45%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8725 87.25%
OATP1B3 inhibitior + 0.9360 93.60%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.4621 46.21%
P-glycoprotein inhibitior - 0.6767 67.67%
P-glycoprotein substrate - 0.8594 85.94%
CYP3A4 substrate + 0.6464 64.64%
CYP2C9 substrate + 0.6033 60.33%
CYP2D6 substrate - 0.8293 82.93%
CYP3A4 inhibition - 0.6379 63.79%
CYP2C9 inhibition - 0.9173 91.73%
CYP2C19 inhibition - 0.8661 86.61%
CYP2D6 inhibition - 0.8381 83.81%
CYP1A2 inhibition - 0.8140 81.40%
CYP2C8 inhibition - 0.7460 74.60%
CYP inhibitory promiscuity - 0.9293 92.93%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9543 95.43%
Carcinogenicity (trinary) Non-required 0.4930 49.30%
Eye corrosion - 0.9797 97.97%
Eye irritation - 0.9376 93.76%
Skin irritation - 0.6845 68.45%
Skin corrosion - 0.9280 92.80%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6492 64.92%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5712 57.12%
skin sensitisation - 0.7411 74.11%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.6272 62.72%
Acute Oral Toxicity (c) III 0.4341 43.41%
Estrogen receptor binding + 0.6398 63.98%
Androgen receptor binding + 0.6309 63.09%
Thyroid receptor binding - 0.6090 60.90%
Glucocorticoid receptor binding + 0.6007 60.07%
Aromatase binding - 0.5245 52.45%
PPAR gamma + 0.5685 56.85%
Honey bee toxicity - 0.7672 76.72%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8899 88.99%

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 99.67% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.50% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.92% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 94.09% 91.07%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.07% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.65% 97.09%
CHEMBL4208 P20618 Proteasome component C5 92.40% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.77% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.47% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.23% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 89.93% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.90% 89.00%
CHEMBL2535 P11166 Glucose transporter 87.23% 98.75%
CHEMBL2581 P07339 Cathepsin D 86.98% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.28% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.99% 86.33%
CHEMBL4040 P28482 MAP kinase ERK2 84.89% 83.82%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.75% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.62% 95.89%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 83.89% 82.67%
CHEMBL4530 P00488 Coagulation factor XIII 83.24% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.50% 99.17%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.44% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.43% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.02% 97.14%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.84% 97.36%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.06% 97.21%

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 46834554
LOTUS LTS0070006
wikiData Q77569375