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Viriditin

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 efc64884-e028-4485-b89b-e3db2434d1bf
Taxonomy Organoheterocyclic compounds > Pyrrolidines > N-acylpyrrolidines
IUPAC Name (2E,4E,6E)-8-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-6-methyldodeca-2,4,6-trien-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H29NO3/c1-3-4-10-17(21)13-15(2)8-5-6-11-18(22)19-12-7-9-16(19)14-20/h5-6,8,11,13,16-17,20-21H,3-4,7,9-10,12,14H2,1-2H3/b8-5+,11-6+,15-13+
InChI Key DBHVIZGJTLWNTC-WBYPDZADSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C18H29NO3
Molecular Weight 307.40 g/mol
Exact Mass 307.21474379 g/mol
Topological Polar Surface Area (TPSA) 60.80 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.58
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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CHEMBL520042

2D Structure

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2D Structure of Viriditin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9814 98.14%
Caco-2 + 0.8366 83.66%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6287 62.87%
OATP2B1 inhibitior - 0.8545 85.45%
OATP1B1 inhibitior + 0.9159 91.59%
OATP1B3 inhibitior + 0.9418 94.18%
MATE1 inhibitior - 0.8612 86.12%
OCT2 inhibitior - 0.7041 70.41%
BSEP inhibitior + 0.6206 62.06%
P-glycoprotein inhibitior - 0.9225 92.25%
P-glycoprotein substrate - 0.5360 53.60%
CYP3A4 substrate + 0.5505 55.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8796 87.96%
CYP3A4 inhibition - 0.7678 76.78%
CYP2C9 inhibition - 0.8495 84.95%
CYP2C19 inhibition - 0.8017 80.17%
CYP2D6 inhibition - 0.8529 85.29%
CYP1A2 inhibition - 0.7823 78.23%
CYP2C8 inhibition - 0.8884 88.84%
CYP inhibitory promiscuity - 0.7416 74.16%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5900 59.00%
Eye corrosion - 0.9775 97.75%
Eye irritation - 0.9537 95.37%
Skin irritation - 0.7289 72.89%
Skin corrosion - 0.8269 82.69%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7334 73.34%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8864 88.64%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.5507 55.07%
Acute Oral Toxicity (c) III 0.6494 64.94%
Estrogen receptor binding + 0.5684 56.84%
Androgen receptor binding - 0.6553 65.53%
Thyroid receptor binding - 0.5978 59.78%
Glucocorticoid receptor binding - 0.5225 52.25%
Aromatase binding + 0.5499 54.99%
PPAR gamma - 0.5986 59.86%
Honey bee toxicity - 0.9474 94.74%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6152 61.52%
Fish aquatic toxicity - 0.3904 39.04%

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
CHEMBL2581 P07339 Cathepsin D 97.47% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.34% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.45% 97.25%
CHEMBL5203 P33316 dUTP pyrophosphatase 93.29% 99.18%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.49% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.13% 93.56%
CHEMBL340 P08684 Cytochrome P450 3A4 91.84% 91.19%
CHEMBL237 P41145 Kappa opioid receptor 89.87% 98.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.85% 95.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.74% 96.95%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 89.53% 91.81%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 88.34% 96.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.92% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.34% 97.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.26% 98.33%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.05% 92.86%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.71% 100.00%
CHEMBL4683 Q12884 Fibroblast activation protein alpha 86.33% 93.07%
CHEMBL5255 O00206 Toll-like receptor 4 84.80% 92.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.35% 98.75%
CHEMBL221 P23219 Cyclooxygenase-1 82.86% 90.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.26% 97.64%
CHEMBL2514 O95665 Neurotensin receptor 2 82.06% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.85% 94.33%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.84% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.79% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.76% 95.89%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.10% 97.47%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.84% 82.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.53% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.45% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.34% 100.00%

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.
There are no matching plants.

Cross-Links

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PubChem 10447942
LOTUS LTS0268748
wikiData Q77504158