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Sclerotiotide 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 758a1205-3e60-43c7-9004-9449f26bc9ff
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (2E,4E,6E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclotridec-9-yl]octa-2,4,6-trienamide
SMILES (Canonical) CC=CC=CC=CC(=O)NC1CCCCNC(=O)C(N(C(=O)C(N(C1=O)C)C(C)C)C)C
SMILES (Isomeric) C/C=C/C=C/C=C/C(=O)N[C@H]1CCCCNC(=O)[C@@H](N(C(=O)[C@@H](N(C1=O)C)C(C)C)C)C
InChI InChI=1S/C24H38N4O4/c1-7-8-9-10-11-15-20(29)26-19-14-12-13-16-25-22(30)18(4)27(5)24(32)21(17(2)3)28(6)23(19)31/h7-11,15,17-19,21H,12-14,16H2,1-6H3,(H,25,30)(H,26,29)/b8-7+,10-9+,15-11+/t18-,19-,21-/m0/s1
InChI Key WTFVTPDZPCKVCO-FPSIIMKOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H38N4O4
Molecular Weight 446.60 g/mol
Exact Mass 446.28930571 g/mol
Topological Polar Surface Area (TPSA) 98.80 Ų
XlogP 2.70
Atomic LogP (AlogP) 1.79
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Sclerotiotide C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7470 74.70%
Caco-2 - 0.7082 70.82%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.4011 40.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8901 89.01%
OATP1B3 inhibitior + 0.9291 92.91%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.7040 70.40%
P-glycoprotein inhibitior + 0.6359 63.59%
P-glycoprotein substrate + 0.5628 56.28%
CYP3A4 substrate + 0.6184 61.84%
CYP2C9 substrate - 0.8303 83.03%
CYP2D6 substrate - 0.8911 89.11%
CYP3A4 inhibition - 0.7473 74.73%
CYP2C9 inhibition - 0.8910 89.10%
CYP2C19 inhibition - 0.8934 89.34%
CYP2D6 inhibition - 0.9387 93.87%
CYP1A2 inhibition - 0.9212 92.12%
CYP2C8 inhibition - 0.8024 80.24%
CYP inhibitory promiscuity - 0.9727 97.27%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6203 62.03%
Eye corrosion - 0.9757 97.57%
Eye irritation - 0.9865 98.65%
Skin irritation - 0.7615 76.15%
Skin corrosion - 0.9124 91.24%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8342 83.42%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8916 89.16%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7702 77.02%
Acute Oral Toxicity (c) III 0.6514 65.14%
Estrogen receptor binding + 0.5533 55.33%
Androgen receptor binding + 0.5415 54.15%
Thyroid receptor binding + 0.5559 55.59%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding - 0.5685 56.85%
PPAR gamma + 0.5521 55.21%
Honey bee toxicity - 0.9151 91.51%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity - 0.6397 63.97%

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 97.99% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.30% 96.09%
CHEMBL4072 P07858 Cathepsin B 94.67% 93.67%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 93.33% 95.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.11% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.75% 90.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.62% 93.03%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.34% 91.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.85% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.77% 90.08%
CHEMBL321 P14780 Matrix metalloproteinase 9 85.97% 92.12%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.53% 93.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.05% 92.88%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.96% 90.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.83% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.42% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.41% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.11% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.58% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.46% 93.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.70% 89.34%
CHEMBL4208 P20618 Proteasome component C5 82.07% 90.00%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.98% 96.33%
CHEMBL3524 P56524 Histone deacetylase 4 81.90% 92.97%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.40% 95.71%
CHEMBL1937 Q92769 Histone deacetylase 2 81.15% 94.75%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 81.10% 88.42%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.04% 97.47%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.79% 94.66%
CHEMBL5255 O00206 Toll-like receptor 4 80.36% 92.50%

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 46849845
LOTUS LTS0037441
wikiData Q75063082