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Scopularide F

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 bd176504-2e62-43a7-863f-94fed1a10729
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,9R,12S,19S)-3-benzyl-6-ethyl-19-[(2S,4S)-4-methyldecan-2-yl]-9-(2-methylpropyl)-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
SMILES (Canonical) CCCCCCC(C)CC(C)C1CC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)CC2=CC=CC=C2)CC)CC(C)C)C(C)C
SMILES (Isomeric) CCCCCC[C@H](C)C[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)CC2=CC=CC=C2)CC)CC(C)C)C(C)C
InChI InChI=1S/C40H65N5O7/c1-9-11-12-14-17-27(7)21-28(8)33-23-34(46)41-24-35(47)45-36(26(5)6)39(50)43-31(20-25(3)4)38(49)42-30(10-2)37(48)44-32(40(51)52-33)22-29-18-15-13-16-19-29/h13,15-16,18-19,25-28,30-33,36H,9-12,14,17,20-24H2,1-8H3,(H,41,46)(H,42,49)(H,43,50)(H,44,48)(H,45,47)/t27-,28-,30-,31+,32-,33-,36-/m0/s1
InChI Key DFFYMZZNXYPOIR-XRLGKLQESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H65N5O7
Molecular Weight 728.00 g/mol
Exact Mass 727.48839943 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 7.80
Atomic LogP (AlogP) 4.34
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Scopularide F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9476 94.76%
Caco-2 - 0.8436 84.36%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6984 69.84%
OATP2B1 inhibitior - 0.5634 56.34%
OATP1B1 inhibitior + 0.8599 85.99%
OATP1B3 inhibitior + 0.8988 89.88%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9578 95.78%
P-glycoprotein inhibitior + 0.7845 78.45%
P-glycoprotein substrate + 0.8839 88.39%
CYP3A4 substrate + 0.6743 67.43%
CYP2C9 substrate + 0.5790 57.90%
CYP2D6 substrate - 0.8483 84.83%
CYP3A4 inhibition - 0.5819 58.19%
CYP2C9 inhibition - 0.9309 93.09%
CYP2C19 inhibition - 0.8832 88.32%
CYP2D6 inhibition - 0.9022 90.22%
CYP1A2 inhibition - 0.9033 90.33%
CYP2C8 inhibition + 0.6378 63.78%
CYP inhibitory promiscuity - 0.9821 98.21%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6589 65.89%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9219 92.19%
Skin irritation - 0.8053 80.53%
Skin corrosion - 0.9427 94.27%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6603 66.03%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8740 87.40%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5540 55.40%
Acute Oral Toxicity (c) III 0.6878 68.78%
Estrogen receptor binding + 0.7983 79.83%
Androgen receptor binding + 0.6956 69.56%
Thyroid receptor binding + 0.5281 52.81%
Glucocorticoid receptor binding + 0.7070 70.70%
Aromatase binding + 0.6118 61.18%
PPAR gamma + 0.7543 75.43%
Honey bee toxicity - 0.8099 80.99%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6450 64.50%
Fish aquatic toxicity + 0.8503 85.03%

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 99.80% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.95% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.80% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.77% 97.64%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.28% 93.99%
CHEMBL221 P23219 Cyclooxygenase-1 94.57% 90.17%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 94.50% 91.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.67% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.37% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.11% 93.56%
CHEMBL230 P35354 Cyclooxygenase-2 92.98% 89.63%
CHEMBL3524 P56524 Histone deacetylase 4 92.56% 92.97%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.54% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 90.64% 94.73%
CHEMBL255 P29275 Adenosine A2b receptor 88.43% 98.59%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.36% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 88.32% 95.93%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 87.44% 91.81%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.57% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.83% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.81% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.00% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.88% 100.00%
CHEMBL1949 P62937 Cyclophilin A 82.85% 98.57%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.52% 82.38%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.79% 97.29%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.72% 92.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.25% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.78% 93.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.77% 95.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.61% 90.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.26% 92.88%
CHEMBL3891 P07384 Calpain 1 80.03% 93.04%

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 146683040
LOTUS LTS0256334
wikiData Q104977848