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Jaspamide M

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 14694a64-add6-4874-813d-1509501b9ebb
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (4R,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
SMILES (Canonical) CC1CC(OC(=O)CC(NC(=O)C(NC(=O)C(NC(=O)C(CC(=C1)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C
SMILES (Isomeric) C[C@@H]\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C
InChI InChI=1S/C35H43BrN4O6/c1-19-14-20(2)16-22(4)46-31(42)18-29(24-10-12-25(41)13-11-24)39-35(45)30(40-34(44)23(5)37-33(43)21(3)15-19)17-27-26-8-6-7-9-28(26)38-32(27)36/h6-14,20-23,29-30,38,41H,15-18H2,1-5H3,(H,37,43)(H,39,45)(H,40,44)/b19-14+/t20-,21-,22-,23-,29+,30+/m0/s1
InChI Key MCCCWOHEVPWUGJ-PKWVKXEBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H43BrN4O6
Molecular Weight 695.60 g/mol
Exact Mass 694.23660 g/mol
Topological Polar Surface Area (TPSA) 150.00 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.36
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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jaspakinolide M
CHEBI:66115
(4R,7R,10S,13S,15E,17R,19S)-7-[(2-Bromo-1H-indol-3-yl)methyl]-4-(4-hydroxyphenyl)-10,13,15,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
Jasplakinolide M
CHEMBL1765398
Q27134632

2D Structure

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2D Structure of Jaspamide M

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9820 98.20%
Caco-2 - 0.8407 84.07%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.5413 54.13%
OATP2B1 inhibitior + 0.5751 57.51%
OATP1B1 inhibitior - 0.3315 33.15%
OATP1B3 inhibitior + 0.9212 92.12%
MATE1 inhibitior - 0.8035 80.35%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8077 80.77%
P-glycoprotein substrate + 0.6862 68.62%
CYP3A4 substrate + 0.7209 72.09%
CYP2C9 substrate - 0.6095 60.95%
CYP2D6 substrate - 0.8216 82.16%
CYP3A4 inhibition - 0.6066 60.66%
CYP2C9 inhibition - 0.5511 55.11%
CYP2C19 inhibition - 0.5465 54.65%
CYP2D6 inhibition - 0.8847 88.47%
CYP1A2 inhibition - 0.6537 65.37%
CYP2C8 inhibition + 0.8203 82.03%
CYP inhibitory promiscuity + 0.7053 70.53%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8110 81.10%
Carcinogenicity (trinary) Danger 0.4817 48.17%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9407 94.07%
Skin irritation - 0.7815 78.15%
Skin corrosion - 0.9333 93.33%
Ames mutagenesis + 0.6446 64.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7504 75.04%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5460 54.60%
skin sensitisation - 0.8498 84.98%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6594 65.94%
Acute Oral Toxicity (c) III 0.5531 55.31%
Estrogen receptor binding + 0.8079 80.79%
Androgen receptor binding + 0.7893 78.93%
Thyroid receptor binding + 0.6304 63.04%
Glucocorticoid receptor binding + 0.7710 77.10%
Aromatase binding + 0.5505 55.05%
PPAR gamma + 0.7830 78.30%
Honey bee toxicity - 0.7426 74.26%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9923 99.23%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.14% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.97% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.46% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.29% 95.56%
CHEMBL2581 P07339 Cathepsin D 96.19% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.87% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.27% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 92.56% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.70% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.50% 89.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.31% 91.71%
CHEMBL206 P03372 Estrogen receptor alpha 91.05% 97.64%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.04% 88.56%
CHEMBL2535 P11166 Glucose transporter 87.76% 98.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.05% 92.94%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.84% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 84.88% 94.73%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 83.39% 95.48%
CHEMBL325 Q13547 Histone deacetylase 1 83.04% 95.92%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.34% 96.09%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.41% 96.39%
CHEMBL1937 Q92769 Histone deacetylase 2 81.02% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.09% 95.89%
CHEMBL242 Q92731 Estrogen receptor beta 80.08% 98.35%

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 25180964
LOTUS LTS0101210
wikiData Q27134632