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Napyradiomycin B4

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 afca6b02-5296-4f62-8f00-7b509358dbf1
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name (3R,4aR,10aS)-3,4a-dichloro-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-6,8-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H31Cl3O6/c1-21(2)15(23(5,33)7-6-16(21)26)10-25-19(31)13-8-12(29)9-14(30)18(13)20(32)24(25,28)11-17(27)22(3,4)34-25/h8-9,15-17,29-30,33H,6-7,10-11H2,1-5H3/t15-,16-,17+,23-,24-,25-/m0/s1
InChI Key WIMMWIAJQXLZLL-VTQDYBALSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C25H31Cl3O6
Molecular Weight 533.90 g/mol
Exact Mass 532.118622 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.18
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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111216-63-8
Npd-B4
13-Hydroxy-13-methylnapyradiomycin B1
(3R,4aR,10aS)-3,4a-dichloro-10a-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-6,8-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
2H-Naphtho(2,3-b)pyran-5,10-dione, 3,4a-dichloro-10a-((3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl)methyl)-3,4,4a,10a-tetrahydro-6,8-dihydroxy-2,2-dimethyl-, (3R-(3alpha,4abeta,10abeta(1S*,3S*,6S*)))-
(3R,4aR,10aS)-3,4a-dichloro-10a-(((1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl)methyl)-6,8-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo(g)chromene-5,10-dione
RefChem:164799
CHEMBL3104875
SCHEMBL29884826
DTXSID80912051
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Napyradiomycin B4

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9786 97.86%
Caco-2 - 0.6686 66.86%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6905 69.05%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8335 83.35%
OATP1B3 inhibitior + 0.8921 89.21%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.6798 67.98%
P-glycoprotein inhibitior - 0.5185 51.85%
P-glycoprotein substrate - 0.5957 59.57%
CYP3A4 substrate + 0.7028 70.28%
CYP2C9 substrate - 0.8002 80.02%
CYP2D6 substrate - 0.8288 82.88%
CYP3A4 inhibition - 0.7561 75.61%
CYP2C9 inhibition - 0.7954 79.54%
CYP2C19 inhibition - 0.8675 86.75%
CYP2D6 inhibition - 0.9066 90.66%
CYP1A2 inhibition - 0.6649 66.49%
CYP2C8 inhibition + 0.7658 76.58%
CYP inhibitory promiscuity - 0.8751 87.51%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8349 83.49%
Carcinogenicity (trinary) Non-required 0.6759 67.59%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9244 92.44%
Skin irritation - 0.7104 71.04%
Skin corrosion - 0.9099 90.99%
Ames mutagenesis - 0.6095 60.95%
Human Ether-a-go-go-Related Gene inhibition - 0.5561 55.61%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.7098 70.98%
skin sensitisation - 0.8247 82.47%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.7128 71.28%
Acute Oral Toxicity (c) III 0.4967 49.67%
Estrogen receptor binding + 0.7996 79.96%
Androgen receptor binding + 0.7365 73.65%
Thyroid receptor binding + 0.6513 65.13%
Glucocorticoid receptor binding + 0.8101 81.01%
Aromatase binding + 0.8511 85.11%
PPAR gamma + 0.7499 74.99%
Honey bee toxicity - 0.7815 78.15%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7350 73.50%
Fish aquatic toxicity + 0.9916 99.16%

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 99.41% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.03% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.34% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.25% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 94.14% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.66% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.55% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.70% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.65% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.45% 96.38%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.83% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.71% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.69% 92.94%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.57% 96.21%
CHEMBL4208 P20618 Proteasome component C5 87.41% 90.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 86.94% 92.68%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.46% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.83% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.51% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.46% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.10% 94.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.67% 90.24%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.06% 93.99%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.55% 97.28%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.52% 94.45%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.89% 93.04%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.73% 95.78%
CHEMBL226 P30542 Adenosine A1 receptor 80.66% 95.93%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.47% 90.93%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.39% 85.11%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.06% 92.62%

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 194892
LOTUS LTS0011982
wikiData Q77502833