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Salinisporamycin

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 80bca8e0-4759-4168-8170-6a0d01d59207
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (2Z,4E,6S,7S,8R,9S,10S)-N-(6,8-dihydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-10-[(1S,3S,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]-7,9-dihydroxy-2,6,8-trimethylundeca-2,4-dienamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H43NO9/c1-15(27(37)19(5)28(38)20(6)31-18(4)25-11-12-33(7,42-25)43-31)9-8-10-16(2)32(41)34-22-14-24(36)21-13-23(35)17(3)29(39)26(21)30(22)40/h8-10,13-15,18-20,25,27-28,31,35,37-39H,11-12H2,1-7H3,(H,34,41)/b9-8+,16-10-/t15-,18+,19+,20-,25-,27-,28-,31+,33-/m0/s1
InChI Key RRHNEUNNHGSOGZ-BLQRUWSHSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C33H43NO9
Molecular Weight 597.70 g/mol
Exact Mass 597.29378195 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 3.85
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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RefChem:931183
(2Z,4E,6S,7S,8R,9R,10R)-N-(6,8-dihydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-10-((1S,3S,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo(3.2.1)octan-3-yl)-7,9-dihydroxy-2,6,8-trimethylundeca-2,4-dienamide
CHEBI:201208
(2Z,4E,6S,7S,8R,9S,10S)-N-(6,8-dihydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-10-[(1S,3S,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-3-yl]-7,9-dihydroxy-2,6,8-trimethylundeca-2,4-dienamide

2D Structure

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2D Structure of Salinisporamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8563 85.63%
Caco-2 - 0.8359 83.59%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5567 55.67%
OATP2B1 inhibitior - 0.5548 55.48%
OATP1B1 inhibitior + 0.8009 80.09%
OATP1B3 inhibitior + 0.9356 93.56%
MATE1 inhibitior - 0.8846 88.46%
OCT2 inhibitior - 0.8322 83.22%
BSEP inhibitior + 0.9103 91.03%
P-glycoprotein inhibitior + 0.7074 70.74%
P-glycoprotein substrate + 0.6667 66.67%
CYP3A4 substrate + 0.7148 71.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8779 87.79%
CYP3A4 inhibition - 0.6787 67.87%
CYP2C9 inhibition - 0.6523 65.23%
CYP2C19 inhibition - 0.6934 69.34%
CYP2D6 inhibition - 0.8983 89.83%
CYP1A2 inhibition - 0.7209 72.09%
CYP2C8 inhibition + 0.6816 68.16%
CYP inhibitory promiscuity - 0.6053 60.53%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4728 47.28%
Eye corrosion - 0.9872 98.72%
Eye irritation - 0.9294 92.94%
Skin irritation - 0.7611 76.11%
Skin corrosion - 0.9205 92.05%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5197 51.97%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5933 59.33%
skin sensitisation - 0.8208 82.08%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7252 72.52%
Acute Oral Toxicity (c) III 0.5435 54.35%
Estrogen receptor binding + 0.7906 79.06%
Androgen receptor binding + 0.7523 75.23%
Thyroid receptor binding + 0.5499 54.99%
Glucocorticoid receptor binding + 0.6602 66.02%
Aromatase binding + 0.6524 65.24%
PPAR gamma + 0.7480 74.80%
Honey bee toxicity - 0.7691 76.91%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9561 95.61%

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 99.50% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.86% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.90% 85.14%
CHEMBL2581 P07339 Cathepsin D 96.86% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.76% 96.21%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.51% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.32% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.91% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.13% 99.23%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.76% 95.71%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.57% 98.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.17% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.99% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.64% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 86.29% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.12% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.49% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 84.48% 94.73%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.04% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.95% 99.15%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.55% 100.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.79% 85.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.58% 94.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.90% 97.21%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.00% 91.24%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.34% 96.67%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.17% 94.33%

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 139584267
LOTUS LTS0029103
wikiData Q77309810