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Aspergilol 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 8941781d-62d4-4101-b004-1c7fa6db8048
Taxonomy Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
IUPAC Name 2-[(1S)-1-(2,4-dihydroxy-6-methylphenyl)hexyl]-1,3,8-trihydroxy-6-(3-hydroxy-5-methylphenoxy)anthracene-9,10-dione
SMILES (Canonical) CCCCCC(C1=C(C=C(C=C1C)O)O)C2=C(C=C3C(=C2O)C(=O)C4=C(C3=O)C=C(C=C4O)OC5=CC(=CC(=C5)O)C)O
SMILES (Isomeric) CCCCC[C@@H](C1=C(C=C(C=C1C)O)O)C2=C(C=C3C(=C2O)C(=O)C4=C(C3=O)C=C(C=C4O)OC5=CC(=CC(=C5)O)C)O
InChI InChI=1S/C34H32O9/c1-4-5-6-7-22(28-17(3)10-19(36)12-25(28)37)29-27(39)15-24-31(33(29)41)34(42)30-23(32(24)40)13-21(14-26(30)38)43-20-9-16(2)8-18(35)11-20/h8-15,22,35-39,41H,4-7H2,1-3H3/t22-/m0/s1
InChI Key XCDDUYKMEGUGBT-QFIPXVFZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H32O9
Molecular Weight 584.60 g/mol
Exact Mass 584.20463259 g/mol
Topological Polar Surface Area (TPSA) 165.00 Ų
XlogP 8.00
Atomic LogP (AlogP) 6.82
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Aspergilol B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9729 97.29%
Caco-2 - 0.8245 82.45%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8103 81.03%
OATP2B1 inhibitior - 0.7153 71.53%
OATP1B1 inhibitior + 0.8535 85.35%
OATP1B3 inhibitior + 0.8547 85.47%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9660 96.60%
P-glycoprotein inhibitior + 0.7692 76.92%
P-glycoprotein substrate - 0.7522 75.22%
CYP3A4 substrate + 0.6448 64.48%
CYP2C9 substrate - 0.8009 80.09%
CYP2D6 substrate - 0.7987 79.87%
CYP3A4 inhibition - 0.6425 64.25%
CYP2C9 inhibition - 0.5084 50.84%
CYP2C19 inhibition - 0.6296 62.96%
CYP2D6 inhibition - 0.7614 76.14%
CYP1A2 inhibition + 0.7688 76.88%
CYP2C8 inhibition + 0.6329 63.29%
CYP inhibitory promiscuity + 0.6550 65.50%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8711 87.11%
Carcinogenicity (trinary) Non-required 0.6931 69.31%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.8767 87.67%
Skin irritation - 0.7323 73.23%
Skin corrosion - 0.8554 85.54%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8383 83.83%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.5585 55.85%
skin sensitisation - 0.8540 85.40%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.6133 61.33%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.6615 66.15%
Acute Oral Toxicity (c) III 0.5899 58.99%
Estrogen receptor binding + 0.8193 81.93%
Androgen receptor binding + 0.8196 81.96%
Thyroid receptor binding - 0.5152 51.52%
Glucocorticoid receptor binding + 0.7557 75.57%
Aromatase binding + 0.5333 53.33%
PPAR gamma + 0.6826 68.26%
Honey bee toxicity - 0.8035 80.35%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6675 66.75%
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
CHEMBL2581 P07339 Cathepsin D 99.46% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 97.24% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.10% 91.11%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 96.25% 92.68%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.92% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.84% 91.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.57% 95.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.39% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.27% 99.17%
CHEMBL240 Q12809 HERG 93.20% 89.76%
CHEMBL3401 O75469 Pregnane X receptor 92.62% 94.73%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.68% 96.21%
CHEMBL4581 P52732 Kinesin-like protein 1 91.60% 93.18%
CHEMBL1907 P15144 Aminopeptidase N 91.44% 93.31%
CHEMBL1929 P47989 Xanthine dehydrogenase 90.78% 96.12%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.31% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.23% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.82% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.79% 96.38%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.66% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.08% 96.09%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 86.36% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.08% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.62% 99.15%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.74% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.70% 96.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.57% 92.08%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.56% 94.42%

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 132915663
LOTUS LTS0030747
wikiData Q77371633