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Sagamilactam

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 465f79ed-cd79-4aac-8709-904c1bacaa9c
Taxonomy Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids > Cyclic carboximidic acids
IUPAC Name (1R,2Z,4E,6E,8E,14Z,16E,18Z,20R,22E,24E,26S,27R,28S,32S)-20,28,30-trihydroxy-9-methyl-12-[(E)-prop-1-enyl]-11-azatricyclo[24.8.0.027,32]tetratriaconta-2,4,6,8,14,16,18,22,24,33-decaen-10-one
SMILES (Canonical) CC=CC1CC=CC=CC=CC(CC=CC=CC2C(C=CC=CC=CC=C(C(=O)N1)C)C=CC3C2C(CC(C3)O)O)O
SMILES (Isomeric) C/C=C/C1C/C=C\C=C\C=C/[C@@H](C/C=C/C=C/[C@H]2[C@H](/C=C\C=C\C=C\C=C(\C(=O)N1)/C)C=C[C@H]3[C@H]2[C@H](CC(C3)O)O)O
InChI InChI=1S/C37H47NO4/c1-3-17-31-20-13-8-5-9-14-21-32(39)22-15-10-16-23-34-29(24-25-30-26-33(40)27-35(41)36(30)34)19-12-7-4-6-11-18-28(2)37(42)38-31/h3-19,21,23-25,29-36,39-41H,20,22,26-27H2,1-2H3,(H,38,42)/b7-4+,9-5+,11-6+,13-8-,15-10+,17-3+,19-12-,21-14-,23-16+,28-18+/t29-,30-,31?,32+,33?,34+,35+,36-/m1/s1
InChI Key DCIYLLLZGFHDOZ-WYNYHOJWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H47NO4
Molecular Weight 569.80 g/mol
Exact Mass 569.35050898 g/mol
Topological Polar Surface Area (TPSA) 89.80 Ų
XlogP 7.50
Atomic LogP (AlogP) 6.15
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Sagamilactam

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9889 98.89%
Caco-2 - 0.8088 80.88%
Blood Brain Barrier + 0.5621 56.21%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4664 46.64%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.8394 83.94%
OATP1B3 inhibitior + 0.9515 95.15%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8893 88.93%
P-glycoprotein inhibitior + 0.7105 71.05%
P-glycoprotein substrate + 0.5770 57.70%
CYP3A4 substrate + 0.6631 66.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8906 89.06%
CYP3A4 inhibition - 0.6938 69.38%
CYP2C9 inhibition - 0.8157 81.57%
CYP2C19 inhibition - 0.8422 84.22%
CYP2D6 inhibition - 0.9092 90.92%
CYP1A2 inhibition - 0.8257 82.57%
CYP2C8 inhibition - 0.5583 55.83%
CYP inhibitory promiscuity - 0.6574 65.74%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5097 50.97%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9448 94.48%
Skin irritation - 0.7259 72.59%
Skin corrosion - 0.9465 94.65%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8971 89.71%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.6519 65.19%
skin sensitisation - 0.8757 87.57%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.4617 46.17%
Acute Oral Toxicity (c) III 0.4015 40.15%
Estrogen receptor binding + 0.7849 78.49%
Androgen receptor binding + 0.6187 61.87%
Thyroid receptor binding + 0.5327 53.27%
Glucocorticoid receptor binding + 0.5678 56.78%
Aromatase binding - 0.5750 57.50%
PPAR gamma + 0.6606 66.06%
Honey bee toxicity - 0.7536 75.36%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity - 0.5876 58.76%

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
CHEMBL1937 Q92769 Histone deacetylase 2 97.09% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.56% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.12% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.83% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.78% 90.08%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.69% 89.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.60% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 87.08% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.07% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.21% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.79% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.66% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.19% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.13% 93.03%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.91% 93.04%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.67% 97.25%
CHEMBL325 Q13547 Histone deacetylase 1 81.56% 95.92%
CHEMBL2581 P07339 Cathepsin D 81.49% 98.95%
CHEMBL4208 P20618 Proteasome component C5 81.25% 90.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 139589387
LOTUS LTS0185848
wikiData Q104975427