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Nigrodiquinone A

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 a870bacf-6e1e-4971-9ebc-dbe8f11410be
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name (5S,6R,7S)-2-[(2S,3R,4aR,9R,9aR)-2,3,5,8-tetrahydroxy-7-methoxy-2-methyl-10-oxo-1,3,4,4a,9,9a-hexahydroanthracen-9-yl]-5,6,7,9-tetrahydroxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
SMILES (Canonical) CC1(CC2C(CC1O)C(=O)C3=C(C2C4=CC(=O)C5=C(C4=O)C(=C6CC(C(C(C6=C5)O)O)(C)O)O)C(=C(C=C3O)OC)O)O
SMILES (Isomeric) C[C@@]1(C[C@H]2[C@@H](C[C@H]1O)C(=O)C3=C([C@@H]2C4=CC(=O)C5=C(C4=O)C(=C6C[C@]([C@@H]([C@H](C6=C5)O)O)(C)O)O)C(=C(C=C3O)OC)O)O
InChI InChI=1S/C31H32O12/c1-30(41)8-14-11(6-19(30)34)24(35)22-17(33)7-18(43-3)28(39)23(22)20(14)13-5-16(32)12-4-10-15(26(37)21(12)25(13)36)9-31(2,42)29(40)27(10)38/h4-5,7,11,14,19-20,27,29,33-34,37-42H,6,8-9H2,1-3H3/t11-,14+,19-,20-,27+,29-,30+,31+/m1/s1
InChI Key BCWURZSMLDERHF-VEEXPGODSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H32O12
Molecular Weight 596.60 g/mol
Exact Mass 596.18937645 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 0.94
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Nigrodiquinone A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9893 98.93%
Caco-2 - 0.8529 85.29%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6002 60.02%
OATP2B1 inhibitior - 0.5737 57.37%
OATP1B1 inhibitior + 0.8556 85.56%
OATP1B3 inhibitior + 0.9291 92.91%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.5880 58.80%
P-glycoprotein inhibitior - 0.4531 45.31%
P-glycoprotein substrate + 0.6424 64.24%
CYP3A4 substrate + 0.7261 72.61%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8419 84.19%
CYP3A4 inhibition - 0.5985 59.85%
CYP2C9 inhibition - 0.6972 69.72%
CYP2C19 inhibition - 0.6053 60.53%
CYP2D6 inhibition - 0.8572 85.72%
CYP1A2 inhibition + 0.5160 51.60%
CYP2C8 inhibition + 0.6964 69.64%
CYP inhibitory promiscuity - 0.8673 86.73%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9354 93.54%
Carcinogenicity (trinary) Non-required 0.5987 59.87%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9233 92.33%
Skin irritation - 0.7243 72.43%
Skin corrosion - 0.9290 92.90%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6588 65.88%
Micronuclear - 0.6100 61.00%
Hepatotoxicity - 0.5592 55.92%
skin sensitisation - 0.8089 80.89%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.4840 48.40%
Acute Oral Toxicity (c) III 0.3729 37.29%
Estrogen receptor binding + 0.8252 82.52%
Androgen receptor binding + 0.7300 73.00%
Thyroid receptor binding - 0.5542 55.42%
Glucocorticoid receptor binding + 0.7546 75.46%
Aromatase binding + 0.6551 65.51%
PPAR gamma + 0.6292 62.92%
Honey bee toxicity - 0.6999 69.99%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5151 51.51%
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 99.63% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.28% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.67% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.88% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.27% 96.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.45% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.87% 89.00%
CHEMBL2581 P07339 Cathepsin D 92.06% 98.95%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.30% 89.62%
CHEMBL2535 P11166 Glucose transporter 90.80% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.79% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.78% 100.00%
CHEMBL240 Q12809 HERG 89.62% 89.76%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.75% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.55% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.20% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.04% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.43% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.36% 93.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.34% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.18% 96.61%
CHEMBL259 P32245 Melanocortin receptor 4 83.17% 95.38%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.03% 96.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.93% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.62% 94.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 81.61% 92.68%
CHEMBL2056 P21728 Dopamine D1 receptor 80.93% 91.00%

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 139583226
LOTUS LTS0004133
wikiData Q75057341