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8,14,23,25,28-Pentahydroxy-6,21-dimethoxyoctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,19(24),20,22,25-heptaene-3,10,12,18,27-pentone

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 7568f4f5-fd23-42c8-8823-edda4a36f0a3
Taxonomy Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
IUPAC Name 8,14,23,25,28-pentahydroxy-6,21-dimethoxyoctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,19(24),20,22,25-heptaene-3,10,12,18,27-pentone
SMILES (Canonical) COC1=CC2=C(C(=C1)O)C(=O)C3C(=O)C4C(C5C3(C2=O)C6C(C5C47C(=C(C8=C(C7=O)C=C(C=C8O)OC)O)C6=O)O)O
SMILES (Isomeric) COC1=CC2=C(C(=C1)O)C(=O)C3C(=O)C4C(C5C3(C2=O)C6C(C5C47C(=C(C8=C(C7=O)C=C(C=C8O)OC)O)C6=O)O)O
InChI InChI=1S/C30H22O12/c1-41-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(42-2)6-12(14)32/h3-6,15-17,19-20,23-24,31-32,34-36H,1-2H3
InChI Key SQMILYRPJCVQSQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H22O12
Molecular Weight 574.50 g/mol
Exact Mass 574.11112613 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.63
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8,14,23,25,28-Pentahydroxy-6,21-dimethoxyoctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,19(24),20,22,25-heptaene-3,10,12,18,27-pentone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9933 99.33%
Caco-2 - 0.8230 82.30%
Blood Brain Barrier - 0.6129 61.29%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7898 78.98%
OATP2B1 inhibitior + 0.5743 57.43%
OATP1B1 inhibitior + 0.8670 86.70%
OATP1B3 inhibitior + 0.9350 93.50%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9588 95.88%
BSEP inhibitior - 0.5409 54.09%
P-glycoprotein inhibitior + 0.6099 60.99%
P-glycoprotein substrate - 0.6373 63.73%
CYP3A4 substrate + 0.6431 64.31%
CYP2C9 substrate - 0.8022 80.22%
CYP2D6 substrate - 0.8271 82.71%
CYP3A4 inhibition - 0.6455 64.55%
CYP2C9 inhibition + 0.7518 75.18%
CYP2C19 inhibition + 0.5618 56.18%
CYP2D6 inhibition - 0.7579 75.79%
CYP1A2 inhibition + 0.7182 71.82%
CYP2C8 inhibition + 0.5647 56.47%
CYP inhibitory promiscuity + 0.7411 74.11%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8554 85.54%
Carcinogenicity (trinary) Non-required 0.5261 52.61%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8087 80.87%
Skin irritation - 0.7058 70.58%
Skin corrosion - 0.9352 93.52%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3977 39.77%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.7749 77.49%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.6595 65.95%
Acute Oral Toxicity (c) III 0.4296 42.96%
Estrogen receptor binding + 0.7647 76.47%
Androgen receptor binding + 0.7180 71.80%
Thyroid receptor binding + 0.5569 55.69%
Glucocorticoid receptor binding + 0.6562 65.62%
Aromatase binding - 0.5296 52.96%
PPAR gamma + 0.7469 74.69%
Honey bee toxicity - 0.7925 79.25%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5051 50.51%
Fish aquatic toxicity + 0.9924 99.24%

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 96.48% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.41% 96.09%
CHEMBL2535 P11166 Glucose transporter 92.85% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.89% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.43% 99.15%
CHEMBL1929 P47989 Xanthine dehydrogenase 90.28% 96.12%
CHEMBL4208 P20618 Proteasome component C5 90.15% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.43% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.43% 85.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.24% 91.07%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 86.44% 92.68%
CHEMBL2581 P07339 Cathepsin D 86.14% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.11% 99.23%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.50% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.46% 95.89%
CHEMBL3194 P02766 Transthyretin 83.13% 90.71%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 82.95% 91.79%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.71% 96.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.65% 94.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.37% 93.40%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.42% 86.92%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.30% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.14% 99.17%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.10% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.09% 94.45%

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 146684976
LOTUS LTS0265629
wikiData Q105258132