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5,9,10,11,22,24,29-Heptahydroxy-26-methylheptacyclo[15.12.0.01,21.03,16.06,15.08,13.023,28]nonacosa-3,5,8,10,12,15,18,21,23(28),24,26-undecaene-7,14,20-trione

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 6ee1a756-23a8-4e4b-8483-796e6224517c
Taxonomy Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
IUPAC Name 5,9,10,11,22,24,29-heptahydroxy-26-methylheptacyclo[15.12.0.01,21.03,16.06,15.08,13.023,28]nonacosa-3,5,8,10,12,15,18,21,23(28),24,26-undecaene-7,14,20-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H20O10/c1-9-4-12-19(15(32)5-9)27(38)23-14(31)3-2-13-18-10(8-30(13,23)29(12)40)6-16(33)21-22(18)24(35)11-7-17(34)25(36)28(39)20(11)26(21)37/h2-7,13,29,32-34,36,38-40H,8H2,1H3
InChI Key XCQTTYCCBFUODW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H20O10
Molecular Weight 540.50 g/mol
Exact Mass 540.10564683 g/mol
Topological Polar Surface Area (TPSA) 193.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.08
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5,9,10,11,22,24,29-Heptahydroxy-26-methylheptacyclo[15.12.0.01,21.03,16.06,15.08,13.023,28]nonacosa-3,5,8,10,12,15,18,21,23(28),24,26-undecaene-7,14,20-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9805 98.05%
Caco-2 - 0.8984 89.84%
Blood Brain Barrier - 0.6129 61.29%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.7834 78.34%
OATP2B1 inhibitior + 0.5770 57.70%
OATP1B1 inhibitior + 0.8749 87.49%
OATP1B3 inhibitior + 0.9593 95.93%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9088 90.88%
BSEP inhibitior + 0.7259 72.59%
P-glycoprotein inhibitior - 0.6082 60.82%
P-glycoprotein substrate + 0.5076 50.76%
CYP3A4 substrate + 0.6754 67.54%
CYP2C9 substrate - 0.8040 80.40%
CYP2D6 substrate - 0.8564 85.64%
CYP3A4 inhibition - 0.8866 88.66%
CYP2C9 inhibition + 0.7175 71.75%
CYP2C19 inhibition - 0.6688 66.88%
CYP2D6 inhibition - 0.7998 79.98%
CYP1A2 inhibition + 0.7583 75.83%
CYP2C8 inhibition + 0.5100 51.00%
CYP inhibitory promiscuity + 0.5171 51.71%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9254 92.54%
Carcinogenicity (trinary) Non-required 0.4917 49.17%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.8806 88.06%
Skin irritation - 0.5770 57.70%
Skin corrosion - 0.8399 83.99%
Ames mutagenesis + 0.6802 68.02%
Human Ether-a-go-go-Related Gene inhibition + 0.8033 80.33%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5302 53.02%
skin sensitisation - 0.6326 63.26%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5259 52.59%
Acute Oral Toxicity (c) III 0.4084 40.84%
Estrogen receptor binding + 0.7335 73.35%
Androgen receptor binding + 0.7305 73.05%
Thyroid receptor binding - 0.5051 50.51%
Glucocorticoid receptor binding + 0.7760 77.60%
Aromatase binding - 0.5404 54.04%
PPAR gamma + 0.7655 76.55%
Honey bee toxicity - 0.7925 79.25%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9962 99.62%

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 99.34% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.18% 96.38%
CHEMBL2581 P07339 Cathepsin D 96.17% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.93% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 93.48% 91.49%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.86% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.84% 95.56%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 92.78% 91.79%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.62% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.72% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.36% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.36% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.77% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.77% 100.00%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 87.56% 95.52%
CHEMBL4581 P52732 Kinesin-like protein 1 87.28% 93.18%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.75% 93.40%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.61% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.93% 91.71%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.52% 91.03%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.34% 93.04%
CHEMBL4208 P20618 Proteasome component C5 84.01% 90.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.52% 85.11%
CHEMBL3038469 P24941 CDK2/Cyclin A 82.34% 91.38%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.98% 91.07%
CHEMBL2056 P21728 Dopamine D1 receptor 81.50% 91.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.38% 96.67%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.56% 80.00%

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 78093703
LOTUS LTS0106343
wikiData Q104200849