PlantaeDB Logo
Login Sign-up

methyl (1R,7S,13S)-11,16,18-trihydroxy-20-methyl-9,14,23-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,15,17(22),18,20,24-octaene-7-carboxylate

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 b153a6f3-4a36-4860-9bb1-5d038b7d8dda
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
IUPAC Name methyl (1R,7S,13S)-11,16,18-trihydroxy-20-methyl-9,14,23-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,15,17(22),18,20,24-octaene-7-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H24O11/c1-12-7-15-22(16(32)8-12)27(37)24-25(35)14-5-6-30(24,28(15)38)10-13-9-18-23(26(36)21(13)14)17(33)11-31(42-18,29(39)40-2)19-3-4-20(34)41-19/h5-9,14,19,32,36-37H,3-4,10-11H2,1-2H3/t14-,19-,30-,31-/m0/s1
InChI Key JUSHCXMJWBJGNO-UUTGQTMBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H24O11
Molecular Weight 572.50 g/mol
Exact Mass 572.13186158 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.92
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of methyl (1R,7S,13S)-11,16,18-trihydroxy-20-methyl-9,14,23-trioxo-7-[(2S)-5-oxooxolan-2-yl]-6-oxahexacyclo[11.10.2.01,15.03,12.05,10.017,22]pentacosa-3,5(10),11,15,17(22),18,20,24-octaene-7-carboxylate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9413 94.13%
Caco-2 - 0.8596 85.96%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8585 85.85%
OATP2B1 inhibitior - 0.8601 86.01%
OATP1B1 inhibitior + 0.8370 83.70%
OATP1B3 inhibitior + 0.9388 93.88%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8810 88.10%
P-glycoprotein inhibitior + 0.7585 75.85%
P-glycoprotein substrate + 0.6108 61.08%
CYP3A4 substrate + 0.7157 71.57%
CYP2C9 substrate - 0.8162 81.62%
CYP2D6 substrate - 0.8744 87.44%
CYP3A4 inhibition - 0.6988 69.88%
CYP2C9 inhibition - 0.6694 66.94%
CYP2C19 inhibition - 0.7018 70.18%
CYP2D6 inhibition - 0.8427 84.27%
CYP1A2 inhibition - 0.6894 68.94%
CYP2C8 inhibition + 0.7099 70.99%
CYP inhibitory promiscuity - 0.5480 54.80%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.4907 49.07%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9261 92.61%
Skin irritation - 0.7555 75.55%
Skin corrosion - 0.9319 93.19%
Ames mutagenesis + 0.5018 50.18%
Human Ether-a-go-go-Related Gene inhibition - 0.5421 54.21%
Micronuclear + 0.5300 53.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8325 83.25%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.4666 46.66%
Acute Oral Toxicity (c) I 0.3869 38.69%
Estrogen receptor binding + 0.8142 81.42%
Androgen receptor binding + 0.7359 73.59%
Thyroid receptor binding + 0.5296 52.96%
Glucocorticoid receptor binding + 0.8290 82.90%
Aromatase binding + 0.6381 63.81%
PPAR gamma + 0.6704 67.04%
Honey bee toxicity - 0.7564 75.64%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9862 98.62%

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 99.36% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.78% 96.38%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.57% 96.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.86% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.71% 99.23%
CHEMBL261 P00915 Carbonic anhydrase I 93.48% 96.76%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.29% 89.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 93.23% 91.79%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.78% 91.07%
CHEMBL4208 P20618 Proteasome component C5 90.77% 90.00%
CHEMBL2581 P07339 Cathepsin D 90.56% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.22% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.87% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.72% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.92% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 87.79% 91.19%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.61% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.83% 97.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.85% 99.15%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.50% 94.45%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.45% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.36% 90.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.98% 93.03%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.02% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.41% 85.14%
CHEMBL2056 P21728 Dopamine D1 receptor 81.05% 91.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.62% 99.17%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.45% 82.38%

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 162986272
LOTUS LTS0141377
wikiData Q105135381