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Napyradiomycin E

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 2a34caa0-d104-4876-94d7-35f410feb940
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name (3R,10aR)-10a-[[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-3-chloro-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione
SMILES (Canonical) CC1(C(CCC(=C)C1CC23C(=CC(C(O2)(C)C)Cl)C(=O)C4=C(C3=O)C=C(C=C4O)O)Br)C
SMILES (Isomeric) CC1([C@H](CCC(=C)[C@H]1C[C@]23C(=C[C@H](C(O2)(C)C)Cl)C(=O)C4=C(C3=O)C=C(C=C4O)O)Br)C
InChI InChI=1S/C25H28BrClO5/c1-12-6-7-18(26)23(2,3)16(12)11-25-15(10-19(27)24(4,5)32-25)21(30)20-14(22(25)31)8-13(28)9-17(20)29/h8-10,16,18-19,28-29H,1,6-7,11H2,2-5H3/t16-,18+,19-,25-/m1/s1
InChI Key VBPKTZGJWVBPSM-PMEUVPMPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C25H28BrClO5
Molecular Weight 523.80 g/mol
Exact Mass 522.08086 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.70
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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(3R,10aR)-10a-[[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-3-chloro-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione
(3R,10aR)-10a-(((1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)methyl)-3-chloro-6,8-dihydroxy-2,2-dimethyl-3H-benzo(g)chromene-5,10-dione
RefChem:164808
CHEBI:224309

2D Structure

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2D Structure of Napyradiomycin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9805 98.05%
Caco-2 - 0.6187 61.87%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7366 73.66%
OATP2B1 inhibitior - 0.8552 85.52%
OATP1B1 inhibitior + 0.8160 81.60%
OATP1B3 inhibitior + 0.8958 89.58%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.6768 67.68%
P-glycoprotein inhibitior - 0.5054 50.54%
P-glycoprotein substrate - 0.6344 63.44%
CYP3A4 substrate + 0.6988 69.88%
CYP2C9 substrate - 0.8069 80.69%
CYP2D6 substrate - 0.8420 84.20%
CYP3A4 inhibition - 0.7402 74.02%
CYP2C9 inhibition - 0.5931 59.31%
CYP2C19 inhibition - 0.6870 68.70%
CYP2D6 inhibition - 0.8591 85.91%
CYP1A2 inhibition - 0.5782 57.82%
CYP2C8 inhibition + 0.7188 71.88%
CYP inhibitory promiscuity - 0.5320 53.20%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8321 83.21%
Carcinogenicity (trinary) Non-required 0.5954 59.54%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9145 91.45%
Skin irritation - 0.6922 69.22%
Skin corrosion - 0.9149 91.49%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4086 40.86%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5272 52.72%
skin sensitisation - 0.7646 76.46%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.6787 67.87%
Acute Oral Toxicity (c) III 0.5464 54.64%
Estrogen receptor binding + 0.6730 67.30%
Androgen receptor binding + 0.7105 71.05%
Thyroid receptor binding + 0.6504 65.04%
Glucocorticoid receptor binding + 0.8463 84.63%
Aromatase binding + 0.8156 81.56%
PPAR gamma + 0.7593 75.93%
Honey bee toxicity - 0.7481 74.81%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 1.0000 100.00%

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 98.77% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.49% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 95.22% 91.49%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.03% 96.38%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.72% 93.40%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.63% 92.94%
CHEMBL226 P30542 Adenosine A1 receptor 93.30% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.47% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.73% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.82% 96.09%
CHEMBL1929 P47989 Xanthine dehydrogenase 89.14% 96.12%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.12% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.06% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.04% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.57% 96.21%
CHEMBL217 P14416 Dopamine D2 receptor 85.51% 95.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.91% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.68% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.56% 94.00%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 84.09% 95.53%
CHEMBL4581 P52732 Kinesin-like protein 1 83.70% 93.18%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.32% 85.11%
CHEMBL3714531 Q6P988 Palmitoleoyl-protein carboxylesterase NOTUM 82.00% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.89% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.46% 95.89%
CHEMBL4530 P00488 Coagulation factor XIII 80.36% 96.00%

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 139587776
LOTUS LTS0022440
wikiData Q77573771