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Chlorophyll a from Chlorella

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 05e598ed-a3b6-4642-a432-988413442f75
Taxonomy Organoheterocyclic compounds > Tetrapyrroles and derivatives > Chlorins
IUPAC Name magnesium;(21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-olate
SMILES (Canonical) CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C4[N-]3)C5=NC(=CC6=NC(=C2)C(=C6C)C=C)C(C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)[O-])C)C.[Mg+2]
SMILES (Isomeric) CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C4[N-]3)C5=NC(=CC6=NC(=C2)C(=C6C)C=C)[C@H]([C@@H]5CCC(=O)OC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)[O-])C)C.[Mg+2]
InChI InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32?,33?,37-,41-,51?;/m0./s1
InChI Key ATNHDLDRLWWWCB-ZPPYAHEGSA-M
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H72MgN4O5
Molecular Weight 893.50 g/mol
Exact Mass 892.5353131 g/mol
Topological Polar Surface Area (TPSA) 114.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 9.67
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 20

Synonyms

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SCHEMBL578701

2D Structure

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2D Structure of Chlorophyll a from Chlorella

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9466 94.66%
Caco-2 - 0.8491 84.91%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8392 83.92%
OATP2B1 inhibitior - 0.7201 72.01%
OATP1B1 inhibitior + 0.8137 81.37%
OATP1B3 inhibitior + 0.9278 92.78%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.9937 99.37%
P-glycoprotein inhibitior + 0.7616 76.16%
P-glycoprotein substrate + 0.8198 81.98%
CYP3A4 substrate + 0.7350 73.50%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8902 89.02%
CYP3A4 inhibition - 0.6069 60.69%
CYP2C9 inhibition - 0.6384 63.84%
CYP2C19 inhibition - 0.6078 60.78%
CYP2D6 inhibition - 0.8498 84.98%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.8127 81.27%
CYP inhibitory promiscuity - 0.6174 61.74%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.5543 55.43%
Eye corrosion - 0.9775 97.75%
Eye irritation - 0.9030 90.30%
Skin irritation - 0.7603 76.03%
Skin corrosion - 0.9189 91.89%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6944 69.44%
Micronuclear + 0.5300 53.00%
Hepatotoxicity + 0.5648 56.48%
skin sensitisation - 0.8104 81.04%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.9190 91.90%
Acute Oral Toxicity (c) III 0.5972 59.72%
Estrogen receptor binding + 0.7948 79.48%
Androgen receptor binding + 0.7760 77.60%
Thyroid receptor binding + 0.6131 61.31%
Glucocorticoid receptor binding + 0.7725 77.25%
Aromatase binding + 0.6378 63.78%
PPAR gamma + 0.7543 75.43%
Honey bee toxicity - 0.6684 66.84%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9914 99.14%

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 98.40% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.40% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 93.76% 96.90%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.58% 85.14%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 93.32% 91.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.36% 90.71%
CHEMBL2581 P07339 Cathepsin D 92.29% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.99% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.15% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.03% 95.89%
CHEMBL202 P00374 Dihydrofolate reductase 89.83% 89.92%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.12% 95.71%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.57% 92.86%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.36% 97.21%
CHEMBL3401 O75469 Pregnane X receptor 87.68% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.50% 100.00%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 87.30% 81.88%
CHEMBL255 P29275 Adenosine A2b receptor 87.18% 98.59%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.42% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.71% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.12% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.68% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.72% 86.33%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.52% 98.05%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.71% 94.33%

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.
Perilla frutescens

Cross-Links

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PubChem 16058064
NPASS NPC23839