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Salinamide D

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 2b34b151-c5be-4e40-b930-60b4736db575
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2R,3R)-N-[(1S,7R,8S,9Z,17S,20R,21S,24R,29S,32R)-29-benzyl-32-[(1S)-1-hydroxyethyl]-7,20,28-trimethyl-11,14,18,22,25,27,30,33-octaoxo-24-propan-2-ylspiro[6,15,19-trioxa-12,23,26,28,31,34-hexazatricyclo[15.9.8.22,5]hexatriaconta-2(36),3,5(35),9-tetraene-8,2'-oxirane]-21-yl]-3-hydroxy-2,4-dimethylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H67N7O15/c1-25(2)38-45(64)56-41-32-15-17-33(18-16-32)72-30(8)50(24-70-50)20-19-36(59)51-22-37(60)69-23-34(49(68)71-29(7)40(47(66)53-38)55-43(62)27(5)42(61)26(3)4)52-46(65)39(28(6)58)54-44(63)35(57(9)48(41)67)21-31-13-11-10-12-14-31/h10-20,25-30,34-35,38-42,58,61H,21-24H2,1-9H3,(H,51,59)(H,52,65)(H,53,66)(H,54,63)(H,55,62)(H,56,64)/b20-19-/t27-,28+,29-,30-,34+,35+,38-,39-,40+,41+,42-,50+/m1/s1
InChI Key BZSPUVXYOYRBCS-SPORLFEBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C50H67N7O15
Molecular Weight 1006.10 g/mol
Exact Mass 1005.46951446 g/mol
Topological Polar Surface Area (TPSA) 310.00 Ų
XlogP 3.00
Atomic LogP (AlogP) -0.75
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Salinamide D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5819 58.19%
Caco-2 - 0.8653 86.53%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.5002 50.02%
OATP2B1 inhibitior + 0.5588 55.88%
OATP1B1 inhibitior + 0.8172 81.72%
OATP1B3 inhibitior + 0.9313 93.13%
MATE1 inhibitior - 0.8846 88.46%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9406 94.06%
P-glycoprotein inhibitior + 0.7585 75.85%
P-glycoprotein substrate + 0.8799 87.99%
CYP3A4 substrate + 0.7338 73.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8471 84.71%
CYP3A4 inhibition - 0.8547 85.47%
CYP2C9 inhibition - 0.8687 86.87%
CYP2C19 inhibition - 0.8388 83.88%
CYP2D6 inhibition - 0.8505 85.05%
CYP1A2 inhibition - 0.8848 88.48%
CYP2C8 inhibition + 0.7382 73.82%
CYP inhibitory promiscuity - 0.9594 95.94%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.5575 55.75%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9054 90.54%
Skin irritation - 0.7654 76.54%
Skin corrosion - 0.9284 92.84%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6560 65.60%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8470 84.70%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7114 71.14%
Acute Oral Toxicity (c) III 0.6161 61.61%
Estrogen receptor binding + 0.8215 82.15%
Androgen receptor binding + 0.7585 75.85%
Thyroid receptor binding + 0.6283 62.83%
Glucocorticoid receptor binding + 0.7178 71.78%
Aromatase binding + 0.6180 61.80%
PPAR gamma + 0.7829 78.29%
Honey bee toxicity - 0.6845 68.45%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.8869 88.69%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.91% 85.14%
CHEMBL2581 P07339 Cathepsin D 99.69% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.92% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 95.34% 98.59%
CHEMBL221 P23219 Cyclooxygenase-1 94.60% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.18% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.16% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.06% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.40% 94.45%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 92.85% 89.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.94% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.73% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.73% 99.23%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.88% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.35% 97.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.25% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.87% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.16% 95.89%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 84.01% 97.31%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.66% 89.50%
CHEMBL4208 P20618 Proteasome component C5 83.28% 90.00%
CHEMBL3384 Q16512 Protein kinase N1 82.75% 80.71%
CHEMBL3524 P56524 Histone deacetylase 4 82.71% 92.97%
CHEMBL333 P08253 Matrix metalloproteinase-2 81.66% 96.31%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.55% 88.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.94% 96.47%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 80.88% 85.83%

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 139584741
LOTUS LTS0202881
wikiData Q77374989