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5',8',9,9',10'-pentahydroxy-6'-methoxy-3-penta-1,3-dienylspiro[6,7-dihydro-2H-cyclopenta[g]isoquinoline-8,3'-anthracene]-1,1',2',4'-tetrone

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 0a9d694e-ffdb-4156-99f4-173da9ee9602
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name 5',8',9,9',10'-pentahydroxy-6'-methoxy-3-penta-1,3-dienylspiro[6,7-dihydro-2H-cyclopenta[g]isoquinoline-8,3'-anthracene]-1,1',2',4'-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H23NO10/c1-3-4-5-6-14-10-13-9-12-7-8-31(22(12)26(37)17(13)30(41)32-14)28(39)21-20(27(38)29(31)40)24(35)18-15(33)11-16(42-2)23(34)19(18)25(21)36/h3-6,9-11,33-37H,7-8H2,1-2H3,(H,32,41)
InChI Key CBYHZVAGTILQJR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H23NO10
Molecular Weight 569.50 g/mol
Exact Mass 569.13219593 g/mol
Topological Polar Surface Area (TPSA) 191.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 3.64
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5',8',9,9',10'-pentahydroxy-6'-methoxy-3-penta-1,3-dienylspiro[6,7-dihydro-2H-cyclopenta[g]isoquinoline-8,3'-anthracene]-1,1',2',4'-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9110 91.10%
Caco-2 - 0.8824 88.24%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6696 66.96%
OATP2B1 inhibitior - 0.5727 57.27%
OATP1B1 inhibitior + 0.8526 85.26%
OATP1B3 inhibitior + 0.9572 95.72%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7822 78.22%
BSEP inhibitior + 0.9708 97.08%
P-glycoprotein inhibitior + 0.6825 68.25%
P-glycoprotein substrate + 0.5387 53.87%
CYP3A4 substrate + 0.6727 67.27%
CYP2C9 substrate + 0.8090 80.90%
CYP2D6 substrate - 0.8547 85.47%
CYP3A4 inhibition - 0.8774 87.74%
CYP2C9 inhibition - 0.7944 79.44%
CYP2C19 inhibition - 0.7553 75.53%
CYP2D6 inhibition - 0.8724 87.24%
CYP1A2 inhibition + 0.5458 54.58%
CYP2C8 inhibition + 0.6254 62.54%
CYP inhibitory promiscuity + 0.5098 50.98%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5018 50.18%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9033 90.33%
Skin irritation - 0.8215 82.15%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis - 0.5432 54.32%
Human Ether-a-go-go-Related Gene inhibition - 0.4612 46.12%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5210 52.10%
skin sensitisation - 0.8932 89.32%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.6600 66.00%
Acute Oral Toxicity (c) III 0.4995 49.95%
Estrogen receptor binding + 0.8261 82.61%
Androgen receptor binding + 0.6872 68.72%
Thyroid receptor binding + 0.5241 52.41%
Glucocorticoid receptor binding + 0.7454 74.54%
Aromatase binding + 0.6493 64.93%
PPAR gamma + 0.7524 75.24%
Honey bee toxicity - 0.7569 75.69%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity - 0.3668 36.68%

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 98.77% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 98.37% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.76% 94.45%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 96.14% 91.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.82% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.49% 96.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 94.64% 91.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.38% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.69% 94.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 91.91% 95.69%
CHEMBL2535 P11166 Glucose transporter 91.74% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.43% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.22% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.10% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.01% 89.00%
CHEMBL230 P35354 Cyclooxygenase-2 88.76% 89.63%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.74% 94.42%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.78% 93.99%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.70% 93.03%
CHEMBL2581 P07339 Cathepsin D 83.66% 98.95%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.32% 91.71%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 82.73% 81.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.69% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.50% 91.07%
CHEMBL4302 P08183 P-glycoprotein 1 82.11% 92.98%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 81.10% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.91% 90.71%
CHEMBL290 Q13370 Phosphodiesterase 3B 80.75% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.30% 97.09%
CHEMBL2056 P21728 Dopamine D1 receptor 80.09% 91.00%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.05% 98.00%

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 162853152
LOTUS LTS0225442
wikiData Q103817530