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Aurasperone C

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 029a9ec7-85ad-4ebe-b042-2c983a8727e9
Taxonomy Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name 7-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-10-yl)-2,5,8-trihydroxy-6-methoxy-2-methyl-3H-benzo[g]chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H28O12/c1-30(37)10-16(33)23-19(42-30)7-12-6-15(32)24(28(41-5)20(12)26(23)35)22-14-8-13(39-3)9-18(40-4)21(14)27(36)25-17(34)11-31(2,38)43-29(22)25/h6-9,32,35-38H,10-11H2,1-5H3
InChI Key BAIJEJFONPISHA-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C31H28O12
Molecular Weight 592.50 g/mol
Exact Mass 592.15807632 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.15
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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41689-66-1
R0NL28355M
2,2',5,5',8-pentahydroxy-6,6',8'-trimethoxy-2,2'-dimethyl-2,2',3,3'-tetrahydro-4H,4'H-[7,10'-binaphtho[2,3-b]pyran]-4,4'-dione
UNII-R0NL28355M
7-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-10-yl)-2,5,8-trihydroxy-6-methoxy-2-methyl-3H-benzo[g]chromen-4-one
DTXSID80961903
CHEBI:133815
Q27287615
(7,10'-BI-4H-NAPHTHO(2,3-B)PYRAN)-4,4'-DIONE, 2,2',3,3'-TETRAHYDRO-2,2',5,5',8-PENTAHYDROXY-6,6',8'-TRIMETHOXY-2,2'-DIMETHYL-
2,2',3,3'-TETRAHYDRO-2,2',5,5',8-PENTAHYDROXY-6,6',8'-TRIMETHOXY-2,2'-DIMETHYL(7,10'-BI-4H-NAPHTHO(2,3-B)PYRAN)-4,4'-DIONE, (S)-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Aurasperone C

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 - 0.7526 75.26%
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 + 0.8773 87.73%
OATP1B3 inhibitior + 0.9250 92.50%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8758 87.58%
P-glycoprotein inhibitior + 0.7476 74.76%
P-glycoprotein substrate - 0.6423 64.23%
CYP3A4 substrate + 0.6492 64.92%
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 + 0.6069 60.69%
CYP inhibitory promiscuity - 0.8931 89.31%
UGT catelyzed - 0.6638 66.38%
Carcinogenicity (binary) - 0.9513 95.13%
Carcinogenicity (trinary) Non-required 0.4600 46.00%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.8530 85.30%
Skin irritation - 0.8040 80.40%
Skin corrosion - 0.9517 95.17%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6658 66.58%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.6302 63.02%
skin sensitisation - 0.9413 94.13%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6466 64.66%
Acute Oral Toxicity (c) I 0.4768 47.68%
Estrogen receptor binding + 0.8121 81.21%
Androgen receptor binding + 0.5347 53.47%
Thyroid receptor binding + 0.5693 56.93%
Glucocorticoid receptor binding + 0.8065 80.65%
Aromatase binding + 0.7393 73.93%
PPAR gamma + 0.7246 72.46%
Honey bee toxicity - 0.7883 78.83%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5151 51.51%
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
CHEMBL4040 P28482 MAP kinase ERK2 99.80% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.60% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 97.32% 93.99%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.58% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.95% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.61% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.16% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.17% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.86% 99.15%
CHEMBL4208 P20618 Proteasome component C5 91.83% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.20% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.41% 96.09%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 90.28% 92.68%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.11% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.92% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.56% 96.77%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.42% 91.07%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.83% 94.42%
CHEMBL1937 Q92769 Histone deacetylase 2 87.10% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.87% 92.62%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.29% 92.29%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.02% 96.21%
CHEMBL2535 P11166 Glucose transporter 81.98% 98.75%
CHEMBL2581 P07339 Cathepsin D 81.51% 98.95%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 80.37% 92.38%

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 179521
LOTUS LTS0098459
wikiData Q27287615