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methyl 16-ethenyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-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 6bfc922f-db20-4066-b860-0153e1fbb2df
Taxonomy Organoheterocyclic compounds > Tetrapyrroles and derivatives > Chlorins
IUPAC Name methyl 16-ethenyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaene-3-carboxylate
SMILES (Canonical) CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C5=C6C(=C(C(=N6)C=C1N2)C)C(=O)C5C(=O)OC)CCC(=O)OC)C)C)C=C)C
SMILES (Isomeric) CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C5=C6C(=C(C(=N6)C=C1N2)C)C(=O)C5C(=O)OC)CCC(=O)OC)C)C)C=C)C
InChI InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,37-38H,1,10-12H2,2-8H3
InChI Key BDUAKLHVCJVMNM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H38N4O5
Molecular Weight 606.70 g/mol
Exact Mass 606.28422033 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 7.02
H-Bond Acceptor 7
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 16-ethenyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-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 + 0.9547 95.47%
Caco-2 - 0.7736 77.36%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6797 67.97%
OATP2B1 inhibitior - 0.7132 71.32%
OATP1B1 inhibitior + 0.7478 74.78%
OATP1B3 inhibitior + 0.9128 91.28%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9826 98.26%
P-glycoprotein inhibitior + 0.8659 86.59%
P-glycoprotein substrate + 0.6776 67.76%
CYP3A4 substrate + 0.6754 67.54%
CYP2C9 substrate - 0.5820 58.20%
CYP2D6 substrate - 0.8755 87.55%
CYP3A4 inhibition - 0.7582 75.82%
CYP2C9 inhibition + 0.5241 52.41%
CYP2C19 inhibition - 0.6606 66.06%
CYP2D6 inhibition - 0.8051 80.51%
CYP1A2 inhibition + 0.6954 69.54%
CYP2C8 inhibition + 0.7267 72.67%
CYP inhibitory promiscuity + 0.7041 70.41%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5345 53.45%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9016 90.16%
Skin irritation - 0.8038 80.38%
Skin corrosion - 0.9265 92.65%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3660 36.60%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8645 86.45%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8322 83.22%
Acute Oral Toxicity (c) III 0.5405 54.05%
Estrogen receptor binding + 0.7961 79.61%
Androgen receptor binding + 0.7924 79.24%
Thyroid receptor binding + 0.6470 64.70%
Glucocorticoid receptor binding + 0.7717 77.17%
Aromatase binding + 0.6866 68.66%
PPAR gamma + 0.6928 69.28%
Honey bee toxicity - 0.7213 72.13%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9349 93.49%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.42% 83.82%
CHEMBL255 P29275 Adenosine A2b receptor 97.05% 98.59%
CHEMBL2581 P07339 Cathepsin D 96.64% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.08% 85.14%
CHEMBL240 Q12809 HERG 94.64% 89.76%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.61% 99.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.44% 93.03%
CHEMBL1937 Q92769 Histone deacetylase 2 92.71% 94.75%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.01% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.70% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.53% 90.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.87% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.73% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.66% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.33% 96.90%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.20% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.93% 94.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.89% 97.53%
CHEMBL3401 O75469 Pregnane X receptor 80.95% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.86% 97.21%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.43% 91.07%
CHEMBL4530 P00488 Coagulation factor XIII 80.31% 96.00%

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.
Clerodendrum cyrtophyllum

Cross-Links

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PubChem 5385554
LOTUS LTS0026982
wikiData Q105100571