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Asterriquinone B1

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 0b9011c1-dea4-43cd-9e75-a158bcc903fa
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones
IUPAC Name 2,5-dimethoxy-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-6-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
SMILES (Canonical) CC(=CCC1=C2C(=CC=C1)C(=CN2)C3=C(C(=O)C(=C(C3=O)OC)C4=C(NC5=CC=CC=C54)C(C)(C)C=C)OC)C
SMILES (Isomeric) CC(=CCC1=C2C(=CC=C1)C(=CN2)C3=C(C(=O)C(=C(C3=O)OC)C4=C(NC5=CC=CC=C54)C(C)(C)C=C)OC)C
InChI InChI=1S/C34H34N2O4/c1-8-34(4,5)33-25(22-13-9-10-15-24(22)36-33)27-30(38)31(39-6)26(29(37)32(27)40-7)23-18-35-28-20(17-16-19(2)3)12-11-14-21(23)28/h8-16,18,35-36H,1,17H2,2-7H3
InChI Key RTPUFVIDLSEXOV-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C34H34N2O4
Molecular Weight 534.60 g/mol
Exact Mass 534.25185757 g/mol
Topological Polar Surface Area (TPSA) 84.20 Ų
XlogP 7.80
Atomic LogP (AlogP) 7.19
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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2,5-dimethoxy-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-6-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
2,5-dimethoxy-3-(2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl)-6-(7-(3-methylbut-2-enyl)-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
RefChem:916420
CHEMBL18783
SCHEMBL29377585
CHEBI:199126
DTXSID501101785
78708-35-7
2-[2-(1,1-Dimethyl-2-propen-1-yl)-1H-indol-3-yl]-3,6-dimethoxy-5-[7-(3-methyl-2-buten-1-yl)-1H-indol-3-yl]-2,5-cyclohexadiene-1,4-dione

2D Structure

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2D Structure of Asterriquinone B1

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9970 99.70%
Caco-2 - 0.7523 75.23%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5903 59.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8739 87.39%
OATP1B3 inhibitior + 0.8845 88.45%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9839 98.39%
P-glycoprotein inhibitior + 0.8824 88.24%
P-glycoprotein substrate + 0.5337 53.37%
CYP3A4 substrate + 0.6832 68.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8083 80.83%
CYP3A4 inhibition + 0.6464 64.64%
CYP2C9 inhibition + 0.8015 80.15%
CYP2C19 inhibition + 0.8580 85.80%
CYP2D6 inhibition + 0.7023 70.23%
CYP1A2 inhibition + 0.8267 82.67%
CYP2C8 inhibition + 0.7078 70.78%
CYP inhibitory promiscuity + 0.9223 92.23%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5261 52.61%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.8547 85.47%
Skin irritation - 0.8054 80.54%
Skin corrosion - 0.9319 93.19%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8203 82.03%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8172 81.72%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6929 69.29%
Acute Oral Toxicity (c) III 0.5503 55.03%
Estrogen receptor binding + 0.8500 85.00%
Androgen receptor binding + 0.6825 68.25%
Thyroid receptor binding + 0.7509 75.09%
Glucocorticoid receptor binding + 0.7546 75.46%
Aromatase binding + 0.6452 64.52%
PPAR gamma + 0.7764 77.64%
Honey bee toxicity - 0.6592 65.92%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9900 99.00%

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 98.73% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.42% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.04% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 94.17% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.09% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.35% 93.03%
CHEMBL240 Q12809 HERG 91.51% 89.76%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.48% 99.23%
CHEMBL255 P29275 Adenosine A2b receptor 90.37% 98.59%
CHEMBL1951 P21397 Monoamine oxidase A 89.78% 91.49%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 89.30% 81.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.63% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.40% 86.33%
CHEMBL2535 P11166 Glucose transporter 88.08% 98.75%
CHEMBL1937 Q92769 Histone deacetylase 2 87.30% 94.75%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.16% 95.56%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.70% 96.67%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.09% 92.62%
CHEMBL284 P27487 Dipeptidyl peptidase IV 82.70% 95.69%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.09% 93.99%
CHEMBL1907 P15144 Aminopeptidase N 81.18% 93.31%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.11% 89.00%

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 9828553
LOTUS LTS0163311
wikiData Q75064468