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Spicamycin

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 643ad957-f312-4512-bad0-882b49dbb78e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name N-[2-[[(2R,3R,4R,5R,6S)-2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]amino]-2-oxoethyl]-14-methylpentadecanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H51N7O7/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-21(40)31-15-22(41)36-23-25(42)26(43)30(44-27(23)20(39)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h17-20,23,25-27,30,38-39,42-43H,3-16H2,1-2H3,(H,31,40)(H,36,41)(H2,32,33,34,35,37)/t20?,23-,25-,26-,27+,30+/m1/s1
InChI Key YBZRLMLGUBIIDN-NZSGCTDASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H51N7O7
Molecular Weight 621.80 g/mol
Exact Mass 621.38499699 g/mol
Topological Polar Surface Area (TPSA) 215.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 1.50
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 20

Synonyms

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DTXSID101318421
RefChem:932028
DTXCID101748232
87099-85-2

2D Structure

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2D Structure of Spicamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9203 92.03%
Caco-2 - 0.8696 86.96%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Nucleus 0.3424 34.24%
OATP2B1 inhibitior + 0.5746 57.46%
OATP1B1 inhibitior + 0.8855 88.55%
OATP1B3 inhibitior + 0.9367 93.67%
MATE1 inhibitior - 0.8855 88.55%
OCT2 inhibitior - 0.9037 90.37%
BSEP inhibitior + 0.7898 78.98%
P-glycoprotein inhibitior + 0.6751 67.51%
P-glycoprotein substrate + 0.5953 59.53%
CYP3A4 substrate + 0.6615 66.15%
CYP2C9 substrate - 0.5947 59.47%
CYP2D6 substrate - 0.8558 85.58%
CYP3A4 inhibition - 0.9185 91.85%
CYP2C9 inhibition - 0.8635 86.35%
CYP2C19 inhibition - 0.8408 84.08%
CYP2D6 inhibition - 0.9279 92.79%
CYP1A2 inhibition - 0.9327 93.27%
CYP2C8 inhibition + 0.4917 49.17%
CYP inhibitory promiscuity - 0.9245 92.45%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6383 63.83%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9187 91.87%
Skin irritation - 0.7732 77.32%
Skin corrosion - 0.9340 93.40%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7014 70.14%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5771 57.71%
skin sensitisation - 0.8728 87.28%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8994 89.94%
Acute Oral Toxicity (c) III 0.6239 62.39%
Estrogen receptor binding + 0.6878 68.78%
Androgen receptor binding + 0.6060 60.60%
Thyroid receptor binding - 0.4888 48.88%
Glucocorticoid receptor binding - 0.4756 47.56%
Aromatase binding + 0.6475 64.75%
PPAR gamma + 0.6196 61.96%
Honey bee toxicity - 0.8546 85.46%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6213 62.13%
Fish aquatic toxicity + 0.7375 73.75%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.86% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.14% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.04% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.08% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 97.31% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.46% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.98% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.64% 99.23%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 93.03% 93.10%
CHEMBL3401 O75469 Pregnane X receptor 92.62% 94.73%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.90% 98.05%
CHEMBL2535 P11166 Glucose transporter 90.32% 98.75%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.40% 89.34%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.03% 97.21%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.03% 96.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.67% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.94% 89.00%
CHEMBL290 Q13370 Phosphodiesterase 3B 86.64% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.39% 94.45%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.47% 95.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.35% 96.90%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 85.15% 92.29%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.40% 95.89%
CHEMBL2514 O95665 Neurotensin receptor 2 82.61% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.67% 93.56%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.58% 96.37%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 81.45% 97.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.09% 98.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.08% 100.00%

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 10054648
LOTUS LTS0185615
wikiData Q105314074