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Pactamide B

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 18aa5405-a0f1-485e-a072-5500c47cda88
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
IUPAC Name (3E,5R,8S,9S,13R,15S,16R,18Z,25S)-11-ethyl-2-hydroxy-10-(hydroxymethyl)-21,26-diazapentacyclo[23.2.1.05,16.08,15.09,13]octacosa-1,3,10,18-tetraene-20,27,28-trione
SMILES (Canonical) CCC1=C(C2C3CCC4C=CC(=C5C(=O)C(CCCNC(=O)C=CCC4C3CC2C1)NC5=O)O)CO
SMILES (Isomeric) CCC1=C([C@@H]2[C@H]3CC[C@@H]4/C=C/C(=C5C(=O)[C@H](CCCNC(=O)/C=C\C[C@H]4[C@@H]3C[C@@H]2C1)NC5=O)O)CO
InChI InChI=1S/C29H38N2O5/c1-2-16-13-18-14-21-19-5-3-7-25(34)30-12-4-6-23-28(35)27(29(36)31-23)24(33)11-9-17(19)8-10-20(21)26(18)22(16)15-32/h3,7,9,11,17-21,23,26,32-33H,2,4-6,8,10,12-15H2,1H3,(H,30,34)(H,31,36)/b7-3-,11-9+,27-24?/t17-,18+,19-,20+,21+,23+,26+/m1/s1
InChI Key KWCCJORRKLRCKS-ZNOMNLQXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H38N2O5
Molecular Weight 494.60 g/mol
Exact Mass 494.27807232 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.28
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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(3E,5R,8S,9S,13R,15S,16R,18Z,25S)-11-ethyl-2-hydroxy-10-(hydroxymethyl)-21,26-diazapentacyclo[23.2.1.05,16.08,15.09,13]octacosa-1,3,10,18-tetraene-20,27,28-trione
(3E,5R,8S,9S,13R,15S,16R,18Z,25S)-11-ethyl-2-hydroxy-10-(hydroxymethyl)-21,26-diazapentacyclo(23.2.1.05,16.08,15.09,13)octacosa-1,3,10,18-tetraene-20,27,28-trione
RefChem:169494
CHEBI:219404

2D Structure

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2D Structure of Pactamide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9837 98.37%
Caco-2 - 0.8617 86.17%
Blood Brain Barrier - 0.5129 51.29%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8343 83.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8289 82.89%
OATP1B3 inhibitior + 0.9383 93.83%
MATE1 inhibitior - 0.8412 84.12%
OCT2 inhibitior - 0.7567 75.67%
BSEP inhibitior + 0.5954 59.54%
P-glycoprotein inhibitior + 0.6463 64.63%
P-glycoprotein substrate + 0.7528 75.28%
CYP3A4 substrate + 0.6768 67.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8928 89.28%
CYP3A4 inhibition - 0.9643 96.43%
CYP2C9 inhibition - 0.8761 87.61%
CYP2C19 inhibition - 0.8943 89.43%
CYP2D6 inhibition - 0.9097 90.97%
CYP1A2 inhibition - 0.8095 80.95%
CYP2C8 inhibition + 0.5222 52.22%
CYP inhibitory promiscuity - 0.8188 81.88%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5739 57.39%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9619 96.19%
Skin irritation - 0.7416 74.16%
Skin corrosion - 0.9250 92.50%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4317 43.17%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5353 53.53%
skin sensitisation - 0.8632 86.32%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.6159 61.59%
Estrogen receptor binding + 0.8019 80.19%
Androgen receptor binding + 0.8053 80.53%
Thyroid receptor binding - 0.5320 53.20%
Glucocorticoid receptor binding + 0.5635 56.35%
Aromatase binding + 0.5227 52.27%
PPAR gamma - 0.4879 48.79%
Honey bee toxicity - 0.7868 78.68%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.6881 68.81%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.90% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.42% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.91% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.54% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.93% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.94% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.77% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 90.62% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 90.29% 95.93%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.48% 92.88%
CHEMBL2996 Q05655 Protein kinase C delta 86.72% 97.79%
CHEMBL299 P17252 Protein kinase C alpha 85.26% 98.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.45% 95.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.37% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 84.26% 91.19%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.15% 88.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.68% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.46% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.85% 93.03%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.44% 89.34%
CHEMBL3045 P05771 Protein kinase C beta 80.38% 97.63%

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 146684576
LOTUS LTS0176828
wikiData Q105146860