PlantaeDB Logo
Login Sign-up

2,9-Dihydroxy-15-(5-hydroxy-6-methyloxan-2-yl)oxy-18-methoxy-6-methyl-17,21-dioxa-6-azahexacyclo[11.10.0.03,11.04,8.015,22.018,22]tricosa-1(13),2,4(8),9,11-pentaene-7,14,20,23-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

Top
Internal ID e9b3bacc-cf18-402e-92c9-b816ce9b2383
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name 2,9-dihydroxy-15-(5-hydroxy-6-methyloxan-2-yl)oxy-18-methoxy-6-methyl-17,21-dioxa-6-azahexacyclo[11.10.0.03,11.04,8.015,22.018,22]tricosa-1(13),2,4(8),9,11-pentaene-7,14,20,23-tetrone
SMILES (Canonical) CC1C(CCC(O1)OC23COC4(C2(C(=O)C5=C(C3=O)C=C6C=C(C7=C(C6=C5O)CN(C7=O)C)O)OC(=O)C4)OC)O
SMILES (Isomeric) CC1C(CCC(O1)OC23COC4(C2(C(=O)C5=C(C3=O)C=C6C=C(C7=C(C6=C5O)CN(C7=O)C)O)OC(=O)C4)OC)O
InChI InChI=1S/C28H27NO12/c1-11-15(30)4-5-18(39-11)41-26-10-38-27(37-3)8-17(32)40-28(26,27)24(35)21-13(23(26)34)6-12-7-16(31)20-14(19(12)22(21)33)9-29(2)25(20)36/h6-7,11,15,18,30-31,33H,4-5,8-10H2,1-3H3
InChI Key XFQJOLWXLJXJSV-UHFFFAOYSA-N
Popularity 20 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H27NO12
Molecular Weight 569.50 g/mol
Exact Mass 569.15332530 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.92
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2,9-Dihydroxy-15-(5-hydroxy-6-methyloxan-2-yl)oxy-18-methoxy-6-methyl-17,21-dioxa-6-azahexacyclo[11.10.0.03,11.04,8.015,22.018,22]tricosa-1(13),2,4(8),9,11-pentaene-7,14,20,23-tetrone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7934 79.34%
Caco-2 - 0.7670 76.70%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Lysosomes 0.4431 44.31%
OATP2B1 inhibitior - 0.7191 71.91%
OATP1B1 inhibitior + 0.8420 84.20%
OATP1B3 inhibitior + 0.9261 92.61%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8849 88.49%
BSEP inhibitior + 0.8811 88.11%
P-glycoprotein inhibitior + 0.6702 67.02%
P-glycoprotein substrate + 0.7266 72.66%
CYP3A4 substrate + 0.7132 71.32%
CYP2C9 substrate - 0.6188 61.88%
CYP2D6 substrate - 0.8723 87.23%
CYP3A4 inhibition + 0.5361 53.61%
CYP2C9 inhibition - 0.7474 74.74%
CYP2C19 inhibition - 0.7340 73.40%
CYP2D6 inhibition - 0.8743 87.43%
CYP1A2 inhibition - 0.9243 92.43%
CYP2C8 inhibition + 0.6787 67.87%
CYP inhibitory promiscuity - 0.9483 94.83%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.4905 49.05%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9307 93.07%
Skin irritation - 0.8058 80.58%
Skin corrosion - 0.9463 94.63%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6825 68.25%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8944 89.44%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.6778 67.78%
Acute Oral Toxicity (c) III 0.5140 51.40%
Estrogen receptor binding + 0.7980 79.80%
Androgen receptor binding + 0.7363 73.63%
Thyroid receptor binding - 0.5070 50.70%
Glucocorticoid receptor binding + 0.8117 81.17%
Aromatase binding + 0.7965 79.65%
PPAR gamma + 0.6995 69.95%
Honey bee toxicity - 0.7282 72.82%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9268 92.68%

Targets

Top

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 99.30% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.25% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.56% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.11% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.84% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.19% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.96% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.97% 95.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.02% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.98% 95.89%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.74% 94.42%
CHEMBL4208 P20618 Proteasome component C5 87.69% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.60% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.28% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.40% 92.94%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.35% 82.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.10% 90.71%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.06% 93.40%
CHEMBL1951 P21397 Monoamine oxidase A 84.61% 91.49%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.07% 85.11%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.91% 93.65%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 83.24% 95.53%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.09% 89.34%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.18% 99.15%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.59% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.88% 96.77%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.35% 93.03%
CHEMBL2056 P21728 Dopamine D1 receptor 80.13% 91.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.04% 91.03%

Plants that contains it

Top
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

Top
PubChem 9894251
LOTUS LTS0232517
wikiData Q104200941