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(8,23,28-Trihydroxy-6,21-dimethyl-3,10,18,25-tetraoxo-14-octacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,11,19(24),20,22,26-octaenyl) acetate

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 3d3ab3e4-dfcc-4e26-994f-64b8b0d64849
Taxonomy Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
IUPAC Name (8,23,28-trihydroxy-6,21-dimethyl-3,10,18,25-tetraoxo-14-octacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,11,19(24),20,22,26-octaenyl) acetate
SMILES (Canonical) CC1=CC2=C(C(=C1)O)C(=O)C3=CC4C(C5C3(C2=O)C6C=C7C4(C5C6O)C(=O)C8=C(C7=O)C(=CC(=C8)C)O)OC(=O)C
SMILES (Isomeric) CC1=CC2=C(C(=C1)O)C(=O)C3=CC4C(C5C3(C2=O)C6C=C7C4(C5C6O)C(=O)C8=C(C7=O)C(=CC(=C8)C)O)OC(=O)C
InChI InChI=1S/C32H24O9/c1-10-4-13-21(19(34)6-10)26(37)16-9-18-28(41-12(3)33)24-23-27(38)17(31(16,24)29(13)39)8-15-25(36)22-14(30(40)32(15,18)23)5-11(2)7-20(22)35/h4-9,17-18,23-24,27-28,34-35,38H,1-3H3
InChI Key RMNYMQYTXWYIAM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H24O9
Molecular Weight 552.50 g/mol
Exact Mass 552.14203234 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.81
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (8,23,28-Trihydroxy-6,21-dimethyl-3,10,18,25-tetraoxo-14-octacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,11,19(24),20,22,26-octaenyl) acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9948 99.48%
Caco-2 - 0.7784 77.84%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.8282 82.82%
OATP2B1 inhibitior - 0.5736 57.36%
OATP1B1 inhibitior + 0.8797 87.97%
OATP1B3 inhibitior + 0.8477 84.77%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8395 83.95%
P-glycoprotein inhibitior + 0.7086 70.86%
P-glycoprotein substrate - 0.7616 76.16%
CYP3A4 substrate + 0.6278 62.78%
CYP2C9 substrate - 0.7898 78.98%
CYP2D6 substrate - 0.8834 88.34%
CYP3A4 inhibition - 0.8276 82.76%
CYP2C9 inhibition + 0.5391 53.91%
CYP2C19 inhibition - 0.6314 63.14%
CYP2D6 inhibition - 0.8561 85.61%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition - 0.6469 64.69%
CYP inhibitory promiscuity - 0.5337 53.37%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8566 85.66%
Carcinogenicity (trinary) Non-required 0.4158 41.58%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.8118 81.18%
Skin irritation - 0.6988 69.88%
Skin corrosion - 0.9611 96.11%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6633 66.33%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6555 65.55%
skin sensitisation - 0.7493 74.93%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity + 0.6044 60.44%
Acute Oral Toxicity (c) III 0.3811 38.11%
Estrogen receptor binding + 0.7351 73.51%
Androgen receptor binding + 0.6976 69.76%
Thyroid receptor binding + 0.5203 52.03%
Glucocorticoid receptor binding + 0.7285 72.85%
Aromatase binding - 0.5260 52.60%
PPAR gamma + 0.7163 71.63%
Honey bee toxicity - 0.7363 73.63%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5950 59.50%
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 95.11% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.92% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.05% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.96% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.70% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.87% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.62% 99.23%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.91% 97.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.87% 94.45%
CHEMBL4208 P20618 Proteasome component C5 85.41% 90.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.90% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 84.36% 91.19%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.71% 94.62%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.48% 96.95%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 82.89% 97.53%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.73% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.51% 92.94%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.08% 86.92%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.62% 96.90%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.10% 99.15%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163069744
LOTUS LTS0212573
wikiData Q105240932