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6-O-methylnidurufin

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 93f3eb74-9ff4-47df-875a-b015ed511899
Taxonomy Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
IUPAC Name (1S,17S)-3,9-dihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione
SMILES (Canonical) CC12CCCC(O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5OC)O
SMILES (Isomeric) C[C@]12CCC[C@H](O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5OC)O
InChI InChI=1S/C21H18O7/c1-21-5-3-4-12(27-21)17-14(28-21)8-11-16(20(17)25)19(24)15-10(18(11)23)6-9(22)7-13(15)26-2/h6-8,12,22,25H,3-5H2,1-2H3/t12-,21-/m0/s1
InChI Key QZGXXZPRJHSVTD-QKVFXAPYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C21H18O7
Molecular Weight 382.40 g/mol
Exact Mass 382.10525291 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.23
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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8-O-methylaverufin
(1S,17S)-3,9-Dihydroxy-7-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6(11),7,9,13-hexaene-5,12-dione

2D Structure

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2D Structure of 6-O-methylnidurufin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8234 82.34%
Caco-2 + 0.5494 54.94%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8323 83.23%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.8819 88.19%
OATP1B3 inhibitior + 0.9388 93.88%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.5480 54.80%
P-glycoprotein inhibitior - 0.6343 63.43%
P-glycoprotein substrate - 0.7074 70.74%
CYP3A4 substrate + 0.6528 65.28%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8072 80.72%
CYP3A4 inhibition - 0.8414 84.14%
CYP2C9 inhibition - 0.8688 86.88%
CYP2C19 inhibition - 0.8766 87.66%
CYP2D6 inhibition - 0.8805 88.05%
CYP1A2 inhibition + 0.5453 54.53%
CYP2C8 inhibition + 0.6811 68.11%
CYP inhibitory promiscuity - 0.9272 92.72%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6925 69.25%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.7126 71.26%
Skin irritation - 0.7689 76.89%
Skin corrosion - 0.9232 92.32%
Ames mutagenesis + 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6197 61.97%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.9254 92.54%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.7772 77.72%
Acute Oral Toxicity (c) III 0.4464 44.64%
Estrogen receptor binding + 0.8761 87.61%
Androgen receptor binding + 0.7130 71.30%
Thyroid receptor binding + 0.5953 59.53%
Glucocorticoid receptor binding + 0.9368 93.68%
Aromatase binding + 0.7681 76.81%
PPAR gamma + 0.8265 82.65%
Honey bee toxicity - 0.8520 85.20%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5051 50.51%
Fish aquatic toxicity + 0.9651 96.51%

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 99.25% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.38% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.35% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.73% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.56% 96.21%
CHEMBL2581 P07339 Cathepsin D 94.18% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.73% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.30% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.09% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.00% 92.94%
CHEMBL301 P24941 Cyclin-dependent kinase 2 92.91% 91.23%
CHEMBL4208 P20618 Proteasome component C5 92.50% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.96% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.88% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.72% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.32% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.56% 100.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.15% 96.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.08% 92.88%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.44% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.66% 92.62%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.71% 94.42%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.39% 99.18%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.74% 91.03%
CHEMBL5255 O00206 Toll-like receptor 4 82.07% 92.50%
CHEMBL2535 P11166 Glucose transporter 82.06% 98.75%
CHEMBL1871 P10275 Androgen Receptor 81.77% 96.43%

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 10927054
LOTUS LTS0118858
wikiData Q75062600