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Pluraflavin 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 d2d0a12a-5c8c-4a4d-926b-de4d0ca8a095
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones > Naphthopyranone glycosides
IUPAC Name 5-[(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxymethyl]-2-(2,3-dihydroxybutan-2-yl)-10-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-(dimethylamino)-6-methyloxan-2-yl]-11-hydroxynaphtho[2,3-h]chromene-4,7,12-trione
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(CC2N(C)C)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C6=C(C(=C5)COC7CC(C(C(O7)C)O)(C)N)C(=O)C=C(O6)C(C)(C(C)O)O)O)C)O)O
SMILES (Isomeric) C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@@H](O[C@H](C[C@@H]2N(C)C)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C6=C(C(=C5)COC7CC(C(C(O7)C)O)(C)N)C(=O)C=C(O6)C(C)(C(C)O)O)O)C)O)O
InChI InChI=1S/C43H56N2O15/c1-17-35(49)27(48)14-30(57-17)60-39-18(2)56-28(12-25(39)45(7)8)22-9-10-23-33(37(22)51)38(52)34-24(36(23)50)11-21(16-55-31-15-42(5,44)41(53)19(3)58-31)32-26(47)13-29(59-40(32)34)43(6,54)20(4)46/h9-11,13,17-20,25,27-28,30-31,35,39,41,46,48-49,51,53-54H,12,14-16,44H2,1-8H3/t17-,18-,19?,20?,25-,27-,28+,30-,31?,35+,39+,41?,42?,43?/m0/s1
InChI Key NXVFOCZKPDWDTH-IXTMJGLFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C43H56N2O15
Molecular Weight 840.90 g/mol
Exact Mass 840.36806908 g/mol
Topological Polar Surface Area (TPSA) 257.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 1.61
H-Bond Acceptor 17
H-Bond Donor 7
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Pluraflavin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6316 63.16%
Caco-2 - 0.8647 86.47%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.4682 46.82%
OATP2B1 inhibitior - 0.7153 71.53%
OATP1B1 inhibitior + 0.8395 83.95%
OATP1B3 inhibitior + 0.9061 90.61%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8709 87.09%
P-glycoprotein inhibitior + 0.7344 73.44%
P-glycoprotein substrate + 0.8690 86.90%
CYP3A4 substrate + 0.7349 73.49%
CYP2C9 substrate - 0.8294 82.94%
CYP2D6 substrate - 0.8277 82.77%
CYP3A4 inhibition - 0.6117 61.17%
CYP2C9 inhibition - 0.8860 88.60%
CYP2C19 inhibition - 0.8967 89.67%
CYP2D6 inhibition - 0.8610 86.10%
CYP1A2 inhibition - 0.7954 79.54%
CYP2C8 inhibition + 0.6815 68.15%
CYP inhibitory promiscuity - 0.9475 94.75%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5632 56.32%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9094 90.94%
Skin irritation - 0.7983 79.83%
Skin corrosion - 0.9334 93.34%
Ames mutagenesis + 0.6346 63.46%
Human Ether-a-go-go-Related Gene inhibition + 0.6832 68.32%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.6627 66.27%
skin sensitisation - 0.8836 88.36%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.9206 92.06%
Acute Oral Toxicity (c) III 0.6072 60.72%
Estrogen receptor binding + 0.8498 84.98%
Androgen receptor binding + 0.7632 76.32%
Thyroid receptor binding + 0.5792 57.92%
Glucocorticoid receptor binding + 0.7987 79.87%
Aromatase binding + 0.6715 67.15%
PPAR gamma + 0.8162 81.62%
Honey bee toxicity - 0.6471 64.71%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9510 95.10%

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 99.93% 91.11%
CHEMBL2581 P07339 Cathepsin D 99.68% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.90% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.73% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.39% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.62% 96.09%
CHEMBL284 P27487 Dipeptidyl peptidase IV 95.44% 95.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.07% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.75% 96.21%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.34% 97.25%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 94.19% 97.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 93.63% 85.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.27% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.00% 96.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.73% 86.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.72% 92.88%
CHEMBL226 P30542 Adenosine A1 receptor 92.37% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.30% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 91.94% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.78% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.79% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 88.49% 94.73%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.45% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 87.37% 97.79%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.13% 89.34%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.01% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.77% 99.17%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.89% 94.42%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.84% 96.67%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.45% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.06% 99.23%
CHEMBL4581 P52732 Kinesin-like protein 1 85.06% 93.18%
CHEMBL4040 P28482 MAP kinase ERK2 84.56% 83.82%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 84.16% 92.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.10% 94.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.07% 90.93%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.90% 96.95%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 81.78% 96.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.38% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.26% 96.47%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 80.52% 96.69%
CHEMBL204 P00734 Thrombin 80.30% 96.01%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.20% 95.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139584792
LOTUS LTS0026551
wikiData Q77375935