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Alterporriol U

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 410b7596-b016-4a7a-b4cf-636c78c3fdc1
Taxonomy Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
IUPAC Name (2R,3S)-2,3,8-trihydroxy-6-methoxy-3-methyl-7-[(6R,7S)-4,6,7-trihydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]-2,4-dihydro-1H-anthracene-9,10-dione
SMILES (Canonical) CC1(CC2=C(CC1O)C(=O)C3=C(C(=C(C=C3C2=O)OC)C4=C(C=C(C5=C4C(=O)C6=C(C5=O)CC(C(C6)(C)O)O)O)OC)O)O
SMILES (Isomeric) C[C@@]1(CC2=C(C[C@H]1O)C(=O)C3=C(C(=C(C=C3C2=O)OC)C4=C(C=C(C5=C4C(=O)C6=C(C5=O)C[C@H]([C@@](C6)(C)O)O)O)OC)O)O
InChI InChI=1S/C32H30O12/c1-31(41)9-14-11(6-19(31)34)27(37)21-13(26(14)36)5-17(43-3)24(30(21)40)23-18(44-4)8-16(33)22-25(23)29(39)15-10-32(2,42)20(35)7-12(15)28(22)38/h5,8,19-20,33-35,40-42H,6-7,9-10H2,1-4H3/t19-,20-,31+,32+/m1/s1
InChI Key JQTNVWBFASHYGV-NLYGGHDJSA-N
Popularity 1 reference 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) 208.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.94
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 3

Synonyms

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(2R,3S)-2,3,8-trihydroxy-6-methoxy-3-methyl-7-[(6R,7S)-4,6,7-trihydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]-2,4-dihydro-1H-anthracene-9,10-dione
(2R,3S)-2,3,8-trihydroxy-6-methoxy-3-methyl-7-((6R,7S)-4,6,7-trihydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl)-2,4-dihydro-1H-anthracene-9,10-dione
RefChem:111569
CHEMBL3335039
SCHEMBL23522427
CHEBI:218305

2D Structure

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2D Structure of Alterporriol U

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9972 99.72%
Caco-2 - 0.8135 81.35%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7612 76.12%
OATP2B1 inhibitior - 0.7137 71.37%
OATP1B1 inhibitior + 0.9102 91.02%
OATP1B3 inhibitior + 0.9243 92.43%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9522 95.22%
P-glycoprotein inhibitior + 0.6817 68.17%
P-glycoprotein substrate - 0.6538 65.38%
CYP3A4 substrate + 0.6410 64.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8181 81.81%
CYP3A4 inhibition - 0.6624 66.24%
CYP2C9 inhibition - 0.6951 69.51%
CYP2C19 inhibition - 0.6525 65.25%
CYP2D6 inhibition - 0.8937 89.37%
CYP1A2 inhibition - 0.5760 57.60%
CYP2C8 inhibition - 0.6884 68.84%
CYP inhibitory promiscuity - 0.9121 91.21%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9154 91.54%
Carcinogenicity (trinary) Non-required 0.5640 56.40%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.8766 87.66%
Skin irritation - 0.7310 73.10%
Skin corrosion - 0.9377 93.77%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4644 46.44%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8023 80.23%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6457 64.57%
Acute Oral Toxicity (c) III 0.3972 39.72%
Estrogen receptor binding + 0.8024 80.24%
Androgen receptor binding + 0.6223 62.23%
Thyroid receptor binding + 0.5211 52.11%
Glucocorticoid receptor binding + 0.7119 71.19%
Aromatase binding + 0.7255 72.55%
PPAR gamma + 0.6729 67.29%
Honey bee toxicity - 0.7924 79.24%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5949 59.49%
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 98.95% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.15% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.25% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.99% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.47% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.26% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.70% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.70% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.34% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.78% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.87% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.66% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.55% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.23% 94.45%
CHEMBL4208 P20618 Proteasome component C5 84.97% 90.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.63% 96.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.79% 96.38%
CHEMBL2535 P11166 Glucose transporter 83.74% 98.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.96% 99.15%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.54% 91.07%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.42% 91.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.07% 97.09%

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 118714201
LOTUS LTS0186505
wikiData Q105133665