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Napyradiomycin B3

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 ad0340e8-ca8d-4942-9fb4-d8f8722cbf6d
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name (3R,4aR,10aS)-10a-[[(1R,3S)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]methyl]-3,4a-dichloro-6,8-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
SMILES (Canonical) CC1(C(CCC(=C)C1CC23C(=O)C4=C(C(=CC(=C4)O)O)C(=O)C2(CC(C(O3)(C)C)Cl)Cl)Br)C
SMILES (Isomeric) CC1([C@H](CCC(=C)[C@H]1C[C@]23C(=O)C4=C(C(=CC(=C4)O)O)C(=O)[C@]2(C[C@H](C(O3)(C)C)Cl)Cl)Br)C
InChI InChI=1S/C25H29BrCl2O5/c1-12-6-7-17(26)22(2,3)15(12)10-25-20(31)14-8-13(29)9-16(30)19(14)21(32)24(25,28)11-18(27)23(4,5)33-25/h8-9,15,17-18,29-30H,1,6-7,10-11H2,2-5H3/t15-,17+,18-,24+,25+/m1/s1
InChI Key PVEFIGXLPBGZAX-RVRKADHMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H29BrCl2O5
Molecular Weight 560.30 g/mol
Exact Mass 558.05754 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.15
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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Antibiotic MG 802AFB3
VA34YQT845
UNII-VA34YQT845
MG 802AF2B3
103106-22-5
2H-Naphtho(2,3-b)pyran-5,10-dione, 3,4,4a,10a-tetrahydro-10a-((3-bromo-2,2-dimethyl-6-methylenecyclohexyl)methyl)-6,8-hydroxy-2,2-dimethyl-
CHEMBL3104844
Q27291718
2H-NAPHTHO(2,3-B)PYRAN-5,10-DIONE, 10A-((3-BROMO-2,2-DIMETHYL-6-METHYLENECYCLOHEXYL)METHYL)-3,4A-DICHLORO-3,4,4A,10A-TETRAHYDRO-6,8-DIHYDROXY-2,2-DIMETHYL-

2D Structure

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2D Structure of Napyradiomycin B3

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9766 97.66%
Caco-2 - 0.6454 64.54%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6858 68.58%
OATP2B1 inhibitior - 0.8578 85.78%
OATP1B1 inhibitior + 0.8179 81.79%
OATP1B3 inhibitior + 0.9016 90.16%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.6812 68.12%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.6398 63.98%
CYP3A4 substrate + 0.7061 70.61%
CYP2C9 substrate - 0.6022 60.22%
CYP2D6 substrate - 0.8266 82.66%
CYP3A4 inhibition - 0.7729 77.29%
CYP2C9 inhibition - 0.5906 59.06%
CYP2C19 inhibition - 0.6620 66.20%
CYP2D6 inhibition - 0.8679 86.79%
CYP1A2 inhibition - 0.5684 56.84%
CYP2C8 inhibition + 0.7700 77.00%
CYP inhibitory promiscuity - 0.5246 52.46%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8360 83.60%
Carcinogenicity (trinary) Non-required 0.6227 62.27%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9346 93.46%
Skin irritation - 0.7056 70.56%
Skin corrosion - 0.9157 91.57%
Ames mutagenesis - 0.6070 60.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4604 46.04%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.5526 55.26%
skin sensitisation - 0.7516 75.16%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.6818 68.18%
Acute Oral Toxicity (c) III 0.5349 53.49%
Estrogen receptor binding + 0.7118 71.18%
Androgen receptor binding + 0.7533 75.33%
Thyroid receptor binding + 0.6337 63.37%
Glucocorticoid receptor binding + 0.8525 85.25%
Aromatase binding + 0.8597 85.97%
PPAR gamma + 0.6980 69.80%
Honey bee toxicity - 0.7180 71.80%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7600 76.00%
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 99.58% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.66% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.68% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.12% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.72% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.41% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.55% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.37% 92.94%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.05% 96.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.01% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.94% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.61% 95.89%
CHEMBL1929 P47989 Xanthine dehydrogenase 88.35% 96.12%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.81% 96.38%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.32% 91.07%
CHEMBL1937 Q92769 Histone deacetylase 2 86.43% 94.75%
CHEMBL4208 P20618 Proteasome component C5 86.21% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.79% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.55% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.53% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.44% 99.17%
CHEMBL4581 P52732 Kinesin-like protein 1 83.80% 93.18%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 83.68% 95.78%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.02% 93.99%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.59% 85.11%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.52% 90.24%

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 76321117
LOTUS LTS0029551
wikiData Q27291718