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methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-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

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Internal ID 5d8ae4eb-3c3b-475d-bd22-4ea6796f6d27
Taxonomy Organoheterocyclic compounds > Tetrapyrroles and derivatives
IUPAC Name methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate
SMILES (Canonical) CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=CC6=NC(=CC(=N2)C1=CO)C(=C6C)C=C)N5)C)CCC(=O)OC)C4=N3)C(=O)OC)C
SMILES (Isomeric) CCC1=C2C=C3C(=C4C(=O)[C@@H](C(=C5[C@H]([C@@H](C(=CC6=NC(=CC(=N2)C1=CO)C(=C6C)C=C)N5)C)CCC(=O)OC)C4=N3)C(=O)OC)C
InChI InChI=1S/C36H36N4O6/c1-8-19-16(3)23-12-24-17(4)21(10-11-29(42)45-6)33(39-24)31-32(36(44)46-7)35(43)30-18(5)25(40-34(30)31)13-27-20(9-2)22(15-41)28(38-27)14-26(19)37-23/h8,12-15,17,21,32,39,41H,1,9-11H2,2-7H3/t17-,21-,32+/m0/s1
InChI Key LDAXOIIEQDPAJA-YPAVVWTQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H36N4O6
Molecular Weight 620.70 g/mol
Exact Mass 620.26348488 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 5.38
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (3R,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-22-(3-methoxy-3-oxopropyl)-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9282 92.82%
Caco-2 - 0.8064 80.64%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6990 69.90%
OATP2B1 inhibitior + 0.5704 57.04%
OATP1B1 inhibitior + 0.8216 82.16%
OATP1B3 inhibitior + 0.9140 91.40%
MATE1 inhibitior - 0.5800 58.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9845 98.45%
P-glycoprotein inhibitior + 0.8178 81.78%
P-glycoprotein substrate + 0.7121 71.21%
CYP3A4 substrate + 0.7243 72.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8577 85.77%
CYP3A4 inhibition - 0.8116 81.16%
CYP2C9 inhibition - 0.5676 56.76%
CYP2C19 inhibition - 0.7464 74.64%
CYP2D6 inhibition - 0.8407 84.07%
CYP1A2 inhibition + 0.5280 52.80%
CYP2C8 inhibition + 0.7007 70.07%
CYP inhibitory promiscuity - 0.6653 66.53%
UGT catelyzed - 0.5841 58.41%
Carcinogenicity (binary) - 0.9125 91.25%
Carcinogenicity (trinary) Non-required 0.4798 47.98%
Eye corrosion - 0.9813 98.13%
Eye irritation - 0.9224 92.24%
Skin irritation - 0.7463 74.63%
Skin corrosion - 0.9111 91.11%
Ames mutagenesis - 0.5608 56.08%
Human Ether-a-go-go-Related Gene inhibition + 0.6459 64.59%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6307 63.07%
skin sensitisation - 0.8289 82.89%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6782 67.82%
Acute Oral Toxicity (c) III 0.5280 52.80%
Estrogen receptor binding + 0.8258 82.58%
Androgen receptor binding + 0.7890 78.90%
Thyroid receptor binding + 0.6590 65.90%
Glucocorticoid receptor binding + 0.7665 76.65%
Aromatase binding + 0.6729 67.29%
PPAR gamma + 0.7144 71.44%
Honey bee toxicity - 0.7083 70.83%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.8465 84.65%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.18% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.05% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.98% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.41% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 94.36% 91.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.34% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 90.05% 90.17%
CHEMBL230 P35354 Cyclooxygenase-2 87.95% 89.63%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.64% 95.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.91% 93.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.77% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.22% 91.07%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.15% 96.90%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.53% 99.17%
CHEMBL1937 Q92769 Histone deacetylase 2 84.27% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.90% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.85% 99.23%
CHEMBL202 P00374 Dihydrofolate reductase 83.13% 89.92%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.19% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.79% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.53% 95.56%

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.
Arabidopsis thaliana
Taraxacum mongolicum

Cross-Links

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PubChem 136888469
LOTUS LTS0128213
wikiData Q104400445