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Gonytolide E

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 6a90e517-b3a2-4e70-8be2-c2fc8b865f46
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes
IUPAC Name methyl (4S,4aS)-4,8,9-trihydroxy-7-[(2R)-5-hydroxy-2-methoxycarbonyl-7-methyl-4-oxo-2-[(2S)-5-oxooxolan-2-yl]-3H-chromen-8-yl]-6-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
SMILES (Canonical) CC1=CC(=C2C(=O)CC(OC2=C1C3=C(C4=C(C=C3C)OC5(C(CCC(=O)C5=C4O)O)C(=O)OC)O)(C6CCC(=O)O6)C(=O)OC)O
SMILES (Isomeric) CC1=CC(=C2C(=O)C[C@@](OC2=C1C3=C(C4=C(C=C3C)O[C@@]5([C@H](CCC(=O)C5=C4O)O)C(=O)OC)O)([C@@H]6CCC(=O)O6)C(=O)OC)O
InChI InChI=1S/C32H30O14/c1-12-9-15(34)23-16(35)11-31(29(40)42-3,19-7-8-20(37)44-19)46-28(23)22(12)21-13(2)10-17-24(26(21)38)27(39)25-14(33)5-6-18(36)32(25,45-17)30(41)43-4/h9-10,18-19,34,36,38-39H,5-8,11H2,1-4H3/t18-,19-,31+,32+/m0/s1
InChI Key KBVLCKDVHPJHPD-ZNCLPONBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H30O14
Molecular Weight 638.60 g/mol
Exact Mass 638.16355563 g/mol
Topological Polar Surface Area (TPSA) 212.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.26
H-Bond Acceptor 14
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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methyl (4S,4aS)-4,8,9-trihydroxy-7-[(2R)-5-hydroxy-2-methoxycarbonyl-7-methyl-4-oxo-2-[(2S)-5-oxooxolan-2-yl]-3H-chromen-8-yl]-6-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
methyl (4S,4aS)-4,8,9-trihydroxy-7-((2R)-5-hydroxy-2-methoxycarbonyl-7-methyl-4-oxo-2-((2S)-5-oxooxolan-2-yl)-3H-chromen-8-yl)-6-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
RefChem:144161
CHEBI:226316

2D Structure

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2D Structure of Gonytolide E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9556 95.56%
Caco-2 - 0.8050 80.50%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7865 78.65%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8445 84.45%
OATP1B3 inhibitior + 0.9214 92.14%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8821 88.21%
BSEP inhibitior + 0.9267 92.67%
P-glycoprotein inhibitior + 0.7749 77.49%
P-glycoprotein substrate + 0.5815 58.15%
CYP3A4 substrate + 0.6928 69.28%
CYP2C9 substrate - 0.7833 78.33%
CYP2D6 substrate - 0.8532 85.32%
CYP3A4 inhibition - 0.7442 74.42%
CYP2C9 inhibition - 0.7623 76.23%
CYP2C19 inhibition - 0.8347 83.47%
CYP2D6 inhibition - 0.9007 90.07%
CYP1A2 inhibition - 0.7467 74.67%
CYP2C8 inhibition + 0.6846 68.46%
CYP inhibitory promiscuity - 0.7631 76.31%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.5522 55.22%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9038 90.38%
Skin irritation - 0.7150 71.50%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.5554 55.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7473 74.73%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8493 84.93%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6470 64.70%
Acute Oral Toxicity (c) II 0.4471 44.71%
Estrogen receptor binding + 0.8015 80.15%
Androgen receptor binding + 0.7047 70.47%
Thyroid receptor binding + 0.5269 52.69%
Glucocorticoid receptor binding + 0.8046 80.46%
Aromatase binding + 0.7468 74.68%
PPAR gamma + 0.6353 63.53%
Honey bee toxicity - 0.8000 80.00%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9870 98.70%

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 99.58% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.61% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.16% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.00% 96.38%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.32% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.19% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.38% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.08% 96.09%
CHEMBL4208 P20618 Proteasome component C5 88.93% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.85% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.81% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.12% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 87.00% 91.19%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.98% 96.21%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.28% 93.03%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.02% 99.15%
CHEMBL2581 P07339 Cathepsin D 83.83% 98.95%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.62% 96.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 83.18% 91.79%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.43% 93.04%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.33% 90.71%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.22% 90.93%
CHEMBL5028 O14672 ADAM10 81.92% 97.50%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 80.82% 95.52%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.20% 93.40%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.14% 92.94%

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 60170333
LOTUS LTS0121054
wikiData Q105138550