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Scopularide 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 33dffbbb-dd9e-40bd-8ad3-103317f9b523
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,9R,12S,19S)-3-benzyl-6-methyl-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)C)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)C)CC(C)C)C(C)C
InChI InChI=1S/C39H63N5O7/c1-9-10-11-13-16-26(6)20-27(7)32-22-33(45)40-23-34(46)44-35(25(4)5)38(49)42-30(19-24(2)3)37(48)41-28(8)36(47)43-31(39(50)51-32)21-29-17-14-12-15-18-29/h12,14-15,17-18,24-28,30-32,35H,9-11,13,16,19-23H2,1-8H3,(H,40,45)(H,41,48)(H,42,49)(H,43,47)(H,44,46)/t26-,27-,28-,30+,31-,32-,35-/m0/s1
InChI Key PTRNIKCPQNPOSZ-HAEOMNIISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H63N5O7
Molecular Weight 713.90 g/mol
Exact Mass 713.47274937 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 3.95
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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(3S,6S,9R,12S,19S)-3-benzyl-6-methyl-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
(3S,6S,9R,12S,19S)-3-benzyl-6-methyl-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
RefChem:181965
CHEBI:208719

2D Structure

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2D Structure of Scopularide C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9476 94.76%
Caco-2 - 0.8427 84.27%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6984 69.84%
OATP2B1 inhibitior - 0.5642 56.42%
OATP1B1 inhibitior + 0.8458 84.58%
OATP1B3 inhibitior + 0.8988 89.88%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9377 93.77%
P-glycoprotein inhibitior + 0.7918 79.18%
P-glycoprotein substrate + 0.9078 90.78%
CYP3A4 substrate + 0.6830 68.30%
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 + 0.6572 65.72%
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 - 0.9261 92.61%
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 + 0.7158 71.58%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8740 87.40%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5317 53.17%
Acute Oral Toxicity (c) III 0.6878 68.78%
Estrogen receptor binding + 0.7969 79.69%
Androgen receptor binding + 0.7301 73.01%
Thyroid receptor binding + 0.5215 52.15%
Glucocorticoid receptor binding + 0.7175 71.75%
Aromatase binding + 0.5916 59.16%
PPAR gamma + 0.7490 74.90%
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 99.87% 98.95%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 96.13% 91.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.02% 97.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.78% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.72% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.34% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.32% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.21% 93.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.81% 93.99%
CHEMBL221 P23219 Cyclooxygenase-1 92.29% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.54% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 89.49% 94.73%
CHEMBL1949 P62937 Cyclophilin A 89.17% 98.57%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.81% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.47% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.71% 97.14%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 87.08% 91.81%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 86.58% 92.08%
CHEMBL3524 P56524 Histone deacetylase 4 86.42% 92.97%
CHEMBL230 P35354 Cyclooxygenase-2 85.88% 89.63%
CHEMBL226 P30542 Adenosine A1 receptor 85.10% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.94% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.53% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 82.37% 98.59%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.33% 90.71%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.93% 82.38%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.57% 93.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.27% 95.50%

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 146683037
LOTUS LTS0104146
wikiData Q105214854