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Methyl 4-[3,4,5-trihydroxy-5-(1-hydroxyethyl)-8,8-dimethyl-6,17-dioxo-19-oxa-7,16-diazahexacyclo[9.6.1.11,4.02,9.03,7.015,18]nonadeca-11(18),12,14-trien-16-yl]butanoate

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 f8c7279c-8d86-4239-b1dc-4d52fdcf036e
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name methyl 4-[3,4,5-trihydroxy-5-(1-hydroxyethyl)-8,8-dimethyl-6,17-dioxo-19-oxa-7,16-diazahexacyclo[9.6.1.11,4.02,9.03,7.015,18]nonadeca-11(18),12,14-trien-16-yl]butanoate
SMILES (Canonical) CC(C1(C(=O)N2C(C3CC4=C5C(=CC=C4)N(C(=O)C56C3C2(C1(O6)O)O)CCCC(=O)OC)(C)C)O)O
SMILES (Isomeric) CC(C1(C(=O)N2C(C3CC4=C5C(=CC=C4)N(C(=O)C56C3C2(C1(O6)O)O)CCCC(=O)OC)(C)C)O)O
InChI InChI=1S/C25H30N2O9/c1-12(28)23(32)20(31)27-21(2,3)14-11-13-7-5-8-15-17(13)22(18(14)24(27,33)25(23,34)36-22)19(30)26(15)10-6-9-16(29)35-4/h5,7-8,12,14,18,28,32-34H,6,9-11H2,1-4H3
InChI Key BFZGSIGGGXIFOV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H30N2O9
Molecular Weight 502.50 g/mol
Exact Mass 502.19513054 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -0.88
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 4-[3,4,5-trihydroxy-5-(1-hydroxyethyl)-8,8-dimethyl-6,17-dioxo-19-oxa-7,16-diazahexacyclo[9.6.1.11,4.02,9.03,7.015,18]nonadeca-11(18),12,14-trien-16-yl]butanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8289 82.89%
Caco-2 - 0.6687 66.87%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6274 62.74%
OATP2B1 inhibitior - 0.7118 71.18%
OATP1B1 inhibitior + 0.8830 88.30%
OATP1B3 inhibitior + 0.9304 93.04%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8527 85.27%
P-glycoprotein inhibitior - 0.4482 44.82%
P-glycoprotein substrate + 0.6398 63.98%
CYP3A4 substrate + 0.7076 70.76%
CYP2C9 substrate - 0.8081 80.81%
CYP2D6 substrate - 0.8540 85.40%
CYP3A4 inhibition - 0.5969 59.69%
CYP2C9 inhibition - 0.6649 66.49%
CYP2C19 inhibition - 0.6534 65.34%
CYP2D6 inhibition - 0.9289 92.89%
CYP1A2 inhibition - 0.8694 86.94%
CYP2C8 inhibition - 0.6726 67.26%
CYP inhibitory promiscuity - 0.7715 77.15%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5767 57.67%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9463 94.63%
Skin irritation - 0.7978 79.78%
Skin corrosion - 0.9351 93.51%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5969 59.69%
skin sensitisation - 0.8834 88.34%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6851 68.51%
Acute Oral Toxicity (c) III 0.6595 65.95%
Estrogen receptor binding + 0.7328 73.28%
Androgen receptor binding + 0.7363 73.63%
Thyroid receptor binding + 0.6034 60.34%
Glucocorticoid receptor binding + 0.6498 64.98%
Aromatase binding + 0.6677 66.77%
PPAR gamma + 0.6080 60.80%
Honey bee toxicity - 0.8466 84.66%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.7725 77.25%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.52% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.36% 85.14%
CHEMBL2581 P07339 Cathepsin D 98.53% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.14% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.05% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.07% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.93% 94.45%
CHEMBL217 P14416 Dopamine D2 receptor 90.10% 95.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.09% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.23% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.72% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.51% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.16% 86.33%
CHEMBL5028 O14672 ADAM10 85.28% 97.50%
CHEMBL221 P23219 Cyclooxygenase-1 84.51% 90.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.29% 91.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.17% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.57% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.22% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.70% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.44% 90.71%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.24% 97.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.04% 93.03%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 80.85% 98.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.57% 91.07%

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 163059002
LOTUS LTS0179315
wikiData Q103816721