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Neopestalotin C

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 4165a1a8-c828-4420-9b33-a4887a3aedbb
Taxonomy Organoheterocyclic compounds > Pyrrolines
IUPAC Name (3Z,5S)-3-[[(1S,2R,4aS,6R,8aR)-6-hydroxy-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl]-hydroxymethylidene]-5-[(1R)-1-hydroxyethyl]pyrrolidine-2,4-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H33NO5/c1-6-7-15-12(2)10-14-11-22(4,29)9-8-16(14)23(15,5)20(27)17-19(26)18(13(3)25)24-21(17)28/h6-7,10,13-16,18,25,27,29H,8-9,11H2,1-5H3,(H,24,28)/b7-6+,20-17-/t13-,14-,15-,16-,18+,22-,23-/m1/s1
InChI Key SNXAKSRHGXBEES-OAEATYJWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H33NO5
Molecular Weight 403.50 g/mol
Exact Mass 403.23587315 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.57
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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(3Z,5S)-3-[[(1S,2R,4aS,6R,8aR)-6-hydroxy-1,3,6-trimethyl-2-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl]-hydroxymethylidene]-5-[(1R)-1-hydroxyethyl]pyrrolidine-2,4-dione
(3Z,5S)-3-(((1S,2R,4aS,6R,8aR)-6-hydroxy-1,3,6-trimethyl-2-((E)-prop-1-enyl)-2,4a,5,7,8,8a-hexahydronaphthalen-1-yl)-hydroxymethylidene)-5-((1R)-1-hydroxyethyl)pyrrolidine-2,4-dione
RefChem:165348
CHEBI:219682

2D Structure

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2D Structure of Neopestalotin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9723 97.23%
Caco-2 + 0.5404 54.04%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6788 67.88%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.8704 87.04%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7393 73.93%
BSEP inhibitior - 0.6893 68.93%
P-glycoprotein inhibitior - 0.6424 64.24%
P-glycoprotein substrate - 0.5110 51.10%
CYP3A4 substrate + 0.6594 65.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8995 89.95%
CYP3A4 inhibition - 0.9360 93.60%
CYP2C9 inhibition - 0.7919 79.19%
CYP2C19 inhibition - 0.7745 77.45%
CYP2D6 inhibition - 0.9435 94.35%
CYP1A2 inhibition - 0.8149 81.49%
CYP2C8 inhibition - 0.6151 61.51%
CYP inhibitory promiscuity - 0.8468 84.68%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5265 52.65%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9833 98.33%
Skin irritation - 0.7016 70.16%
Skin corrosion - 0.9245 92.45%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6448 64.48%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8489 84.89%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7402 74.02%
Acute Oral Toxicity (c) III 0.4222 42.22%
Estrogen receptor binding - 0.5159 51.59%
Androgen receptor binding + 0.5736 57.36%
Thyroid receptor binding + 0.6696 66.96%
Glucocorticoid receptor binding + 0.6630 66.30%
Aromatase binding + 0.6519 65.19%
PPAR gamma + 0.7064 70.64%
Honey bee toxicity - 0.8710 87.10%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9328 93.28%

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 96.16% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.54% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 95.01% 94.75%
CHEMBL221 P23219 Cyclooxygenase-1 94.85% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.12% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.06% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.72% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.40% 85.14%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 93.22% 85.30%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.17% 91.11%
CHEMBL4072 P07858 Cathepsin B 88.05% 93.67%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.55% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.12% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.36% 92.88%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.09% 88.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.81% 96.47%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.80% 93.04%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.68% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.58% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.01% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.72% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.25% 89.00%
CHEMBL1871 P10275 Androgen Receptor 80.67% 96.43%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.65% 100.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.12% 94.23%

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 139586299
LOTUS LTS0067099
wikiData Q77503625