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Nigerasperone 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 8365622b-f056-4775-b320-eae8e7ed555f
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name 9-(2,5-dihydroxy-8,10-dimethoxy-2-methyl-4-oxo-3H-benzo[h]chromen-6-yl)-2,5-dihydroxy-8,10-dimethoxy-2-methyl-3H-benzo[h]chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H30O12/c1-31(37)11-17(34)24-16(33)7-13-8-19(40-4)26(28(42-6)21(13)29(24)43-31)23-15-9-14(39-3)10-20(41-5)22(15)30-25(27(23)36)18(35)12-32(2,38)44-30/h7-10,33,36-38H,11-12H2,1-6H3
InChI Key VYRJMNNIHZJSTP-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H30O12
Molecular Weight 606.60 g/mol
Exact Mass 606.17372639 g/mol
Topological Polar Surface Area (TPSA) 170.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.45
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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9-(2,5-Dihydroxy-8,10-dimethoxy-2-methyl-4-oxo-3H-benzo[h]chromen-6-yl)-2,5-dihydroxy-8,10-dimethoxy-2-methyl-3H-benzo[h]chromen-4-one
9-(2,5-dihydroxy-8,10-dimethoxy-2-methyl-4-oxo-3H-benzo(h)chromen-6-yl)-2,5-dihydroxy-8,10-dimethoxy-2-methyl-3H-benzo(h)chromen-4-one
RefChem:165826
CHEBI:208901

2D Structure

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2D Structure of Nigerasperone B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8743 87.43%
Caco-2 - 0.7101 71.01%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.7542 75.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8799 87.99%
OATP1B3 inhibitior + 0.9250 92.50%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9489 94.89%
P-glycoprotein inhibitior + 0.7605 76.05%
P-glycoprotein substrate - 0.7055 70.55%
CYP3A4 substrate + 0.6423 64.23%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8045 80.45%
CYP3A4 inhibition - 0.8672 86.72%
CYP2C9 inhibition - 0.8502 85.02%
CYP2C19 inhibition - 0.9393 93.93%
CYP2D6 inhibition - 0.8608 86.08%
CYP1A2 inhibition - 0.8471 84.71%
CYP2C8 inhibition + 0.5829 58.29%
CYP inhibitory promiscuity - 0.8931 89.31%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9513 95.13%
Carcinogenicity (trinary) Non-required 0.4600 46.00%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.8402 84.02%
Skin irritation - 0.8040 80.40%
Skin corrosion - 0.9517 95.17%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.6177 61.77%
skin sensitisation - 0.9413 94.13%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6701 67.01%
Acute Oral Toxicity (c) I 0.4768 47.68%
Estrogen receptor binding + 0.8046 80.46%
Androgen receptor binding + 0.5305 53.05%
Thyroid receptor binding + 0.5799 57.99%
Glucocorticoid receptor binding + 0.7581 75.81%
Aromatase binding + 0.6947 69.47%
PPAR gamma + 0.7401 74.01%
Honey bee toxicity - 0.8405 84.05%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5051 50.51%
Fish aquatic toxicity + 0.9474 94.74%

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 99.80% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.85% 94.00%
CHEMBL4208 P20618 Proteasome component C5 95.20% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.75% 92.94%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.62% 93.99%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.11% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.05% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.40% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.01% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.48% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.19% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 89.92% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.25% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.90% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.92% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.47% 96.21%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.93% 92.62%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 85.51% 81.14%
CHEMBL1937 Q92769 Histone deacetylase 2 84.59% 94.75%
CHEMBL2581 P07339 Cathepsin D 84.30% 98.95%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.73% 91.79%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.83% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.54% 99.17%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.88% 92.29%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.86% 94.42%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 80.59% 92.68%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.49% 97.14%
CHEMBL2535 P11166 Glucose transporter 80.19% 98.75%
CHEMBL240 Q12809 HERG 80.03% 89.76%

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 16127423
LOTUS LTS0264261
wikiData Q104200009