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Aurasperone 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 012b07d1-8493-471a-bcaa-47b1bca6a668
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-dihydroxy-6,8-dimethoxy-2-methyl-3H-benzo[g]chromen-4-one
SMILES (Canonical) CC1(CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)CC(O5)(C)O)OC)O
SMILES (Isomeric) CC1(CC(=O)C2=C(O1)C=C3C=C(C(=C(C3=C2O)OC)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)CC(O5)(C)O)OC)O
InChI InChI=1S/C32H30O12/c1-31(37)11-16(33)24-20(43-31)8-13-7-18(40-4)26(29(42-6)21(13)27(24)35)23-15-9-14(39-3)10-19(41-5)22(15)28(36)25-17(34)12-32(2,38)44-30(23)25/h7-10,35-38H,11-12H2,1-6H3
InChI Key VIFQAHKDYKZMMS-UHFFFAOYSA-N
Popularity 5 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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41689-67-2
C0NK50O4Q6
7-(2,5-dihydroxy-6,8-dimethoxy-2-methyl-4-oxo-3H-benzo[g]chromen-10-yl)-2,5-dihydroxy-6,8-dimethoxy-2-methyl-3H-benzo[g]chromen-4-one
2,2',5,5'-tetrahydroxy-6,6',8,8'-tetramethoxy-2,2'-dimethyl-2,2',3,3'-tetrahydro-4H,4'H-[7,10'-binaphtho[2,3-b]pyran]-4,4'-dione
UNII-C0NK50O4Q6
Aurosperone B
MLS004256129
DTXSID40961904
CHEBI:133756
SMR003081014
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 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 - 0.7316 73.16%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7542 75.42%
OATP2B1 inhibitior - 0.8613 86.13%
OATP1B1 inhibitior + 0.8742 87.42%
OATP1B3 inhibitior + 0.9250 92.50%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9156 91.56%
P-glycoprotein inhibitior + 0.7753 77.53%
P-glycoprotein substrate - 0.5987 59.87%
CYP3A4 substrate + 0.6524 65.24%
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 + 0.6459 64.59%
CYP inhibitory promiscuity - 0.8931 89.31%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9513 95.13%
Carcinogenicity (trinary) Non-required 0.4600 46.00%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.8612 86.12%
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 + 0.6479 64.79%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.6052 60.52%
skin sensitisation - 0.9413 94.13%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7146 71.46%
Acute Oral Toxicity (c) I 0.4768 47.68%
Estrogen receptor binding + 0.8208 82.08%
Androgen receptor binding - 0.4877 48.77%
Thyroid receptor binding + 0.5843 58.43%
Glucocorticoid receptor binding + 0.8007 80.07%
Aromatase binding + 0.7415 74.15%
PPAR gamma + 0.7253 72.53%
Honey bee toxicity - 0.7915 79.15%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5451 54.51%
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 99.64% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.43% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.21% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.01% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.88% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.91% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.00% 92.94%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.14% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.06% 96.77%
CHEMBL4208 P20618 Proteasome component C5 91.80% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.45% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.46% 99.23%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 89.10% 94.42%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.99% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.40% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.83% 99.15%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.81% 91.07%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 86.72% 92.68%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.20% 92.62%
CHEMBL2535 P11166 Glucose transporter 82.87% 98.75%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 82.42% 81.14%
CHEMBL2581 P07339 Cathepsin D 82.00% 98.95%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.18% 92.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.71% 99.17%
CHEMBL1937 Q92769 Histone deacetylase 2 80.33% 94.75%

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 179522
LOTUS LTS0167295
wikiData Q27275021