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Alterporriol T

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 ae6ebefa-c164-40ac-ad6f-999c90cb30d5
Taxonomy Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
IUPAC Name (2R,3R,4R)-2,3,4,8-tetrahydroxy-6-methoxy-3-methyl-5-[(6S,7R)-1,6,7-trihydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]-2,4-dihydro-1H-anthracene-9,10-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H30O13/c1-31(42)9-13-10(6-17(31)34)26(37)19-11(25(13)36)5-15(44-3)23(28(19)39)22-16(45-4)8-14(33)21-24(22)29(40)20-12(27(21)38)7-18(35)32(2,43)30(20)41/h5,8,17-18,30,33-35,39,41-43H,6-7,9H2,1-4H3/t17-,18-,30-,31+,32-/m1/s1
InChI Key IEFTVHHVCNGFFB-CYFFLJPJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H30O13
Molecular Weight 622.60 g/mol
Exact Mass 622.16864101 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.92
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 3

Synonyms

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(2R,3R,4R)-2,3,4,8-tetrahydroxy-6-methoxy-3-methyl-5-[(6S,7R)-1,6,7-trihydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl]-2,4-dihydro-1H-anthracene-9,10-dione
(2R,3R,4R)-2,3,4,8-tetrahydroxy-6-methoxy-3-methyl-5-((6S,7R)-1,6,7-trihydroxy-3-methoxy-6-methyl-9,10-dioxo-7,8-dihydro-5H-anthracen-2-yl)-2,4-dihydro-1H-anthracene-9,10-dione
RefChem:111568
CHEMBL3335045
SCHEMBL29360532
CHEBI:224852

2D Structure

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2D Structure of Alterporriol T

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9913 99.13%
Caco-2 - 0.8357 83.57%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6702 67.02%
OATP2B1 inhibitior - 0.5745 57.45%
OATP1B1 inhibitior + 0.9033 90.33%
OATP1B3 inhibitior + 0.9262 92.62%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9663 96.63%
P-glycoprotein inhibitior + 0.6655 66.55%
P-glycoprotein substrate + 0.5147 51.47%
CYP3A4 substrate + 0.6675 66.75%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8181 81.81%
CYP3A4 inhibition - 0.6428 64.28%
CYP2C9 inhibition - 0.6847 68.47%
CYP2C19 inhibition - 0.6149 61.49%
CYP2D6 inhibition - 0.8489 84.89%
CYP1A2 inhibition - 0.5115 51.15%
CYP2C8 inhibition + 0.4495 44.95%
CYP inhibitory promiscuity - 0.8620 86.20%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9354 93.54%
Carcinogenicity (trinary) Non-required 0.5989 59.89%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8865 88.65%
Skin irritation - 0.7130 71.30%
Skin corrosion - 0.9270 92.70%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4386 43.86%
Micronuclear - 0.5900 59.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.8175 81.75%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.4670 46.70%
Acute Oral Toxicity (c) III 0.3371 33.71%
Estrogen receptor binding + 0.8021 80.21%
Androgen receptor binding + 0.6268 62.68%
Thyroid receptor binding + 0.5373 53.73%
Glucocorticoid receptor binding + 0.7528 75.28%
Aromatase binding + 0.6817 68.17%
PPAR gamma + 0.6936 69.36%
Honey bee toxicity - 0.7432 74.32%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6049 60.49%
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 99.17% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.45% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.53% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.19% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 92.49% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.43% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.34% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.76% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.11% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.35% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.93% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.68% 94.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.08% 92.88%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.98% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.69% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 86.33% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.25% 99.23%
CHEMBL2535 P11166 Glucose transporter 85.51% 98.75%
CHEMBL4208 P20618 Proteasome component C5 85.19% 90.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.71% 91.03%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.83% 93.03%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.32% 96.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.74% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.13% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.10% 91.07%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.65% 90.71%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.56% 96.21%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.55% 97.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.44% 96.90%

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 118714206
LOTUS LTS0150685
wikiData Q77610698