Tolyporphin G

Details

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Internal ID c0f098ac-19e6-4e7a-ad89-34dbee4c5b62
Taxonomy Organoheterocyclic compounds > Tetrapyrroles and derivatives
IUPAC Name (12-hydroxy-2,7,12,18-tetramethyl-3,13-dioxo-22,24-dihydroporphyrin-2-yl) acetate
SMILES (Canonical) CC1=CC2=CC3=NC(=CC4=CC(=C(N4)C=C5C(=O)C(C(=N5)C=C1N2)(C)OC(=O)C)C)C(C3=O)(C)O
SMILES (Isomeric) CC1=CC2=CC3=NC(=CC4=CC(=C(N4)C=C5C(=O)C(C(=N5)C=C1N2)(C)OC(=O)C)C)C(C3=O)(C)O
InChI InChI=1S/C26H24N4O5/c1-12-7-16-9-21-25(4,34)23(32)19(29-21)8-15-6-13(2)18(27-15)11-22-26(5,35-14(3)31)24(33)20(30-22)10-17(12)28-16/h6-11,27-28,34H,1-5H3
InChI Key OOIVFTQIDBCWSW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H24N4O5
Molecular Weight 472.50 g/mol
Exact Mass 472.17466988 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.68
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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DTXSID301047351

2D Structure

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2D Structure of Tolyporphin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8317 83.17%
Caco-2 - 0.7157 71.57%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6591 65.91%
OATP2B1 inhibitior - 0.8614 86.14%
OATP1B1 inhibitior + 0.9129 91.29%
OATP1B3 inhibitior + 0.9212 92.12%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9085 90.85%
P-glycoprotein inhibitior + 0.6918 69.18%
P-glycoprotein substrate - 0.7100 71.00%
CYP3A4 substrate + 0.5872 58.72%
CYP2C9 substrate + 0.6000 60.00%
CYP2D6 substrate - 0.8874 88.74%
CYP3A4 inhibition - 0.9016 90.16%
CYP2C9 inhibition - 0.6080 60.80%
CYP2C19 inhibition - 0.6791 67.91%
CYP2D6 inhibition - 0.8449 84.49%
CYP1A2 inhibition + 0.5188 51.88%
CYP2C8 inhibition + 0.5534 55.34%
CYP inhibitory promiscuity - 0.5307 53.07%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8943 89.43%
Carcinogenicity (trinary) Non-required 0.4492 44.92%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.8423 84.23%
Skin irritation - 0.8274 82.74%
Skin corrosion - 0.9496 94.96%
Ames mutagenesis - 0.6132 61.32%
Human Ether-a-go-go-Related Gene inhibition - 0.5161 51.61%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5265 52.65%
skin sensitisation - 0.8988 89.88%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity + 0.5594 55.94%
Acute Oral Toxicity (c) III 0.5252 52.52%
Estrogen receptor binding + 0.8039 80.39%
Androgen receptor binding + 0.6094 60.94%
Thyroid receptor binding + 0.7121 71.21%
Glucocorticoid receptor binding + 0.6103 61.03%
Aromatase binding + 0.6321 63.21%
PPAR gamma + 0.7328 73.28%
Honey bee toxicity - 0.9364 93.64%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.3810 38.10%

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 94.57% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.34% 85.14%
CHEMBL2581 P07339 Cathepsin D 92.80% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.10% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.01% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.64% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.45% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.82% 94.75%
CHEMBL230 P35354 Cyclooxygenase-2 84.26% 89.63%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.04% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.01% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.50% 93.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.37% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.27% 96.09%

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.
Citrullus colocynthis
Cynodon dactylon

Cross-Links

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PubChem 10344738
LOTUS LTS0118696
wikiData Q27101866