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Cyclodidemniserinol trisulfate

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 e2b8a42f-c1bf-43ca-b383-547251d5bd74
Taxonomy Phenylpropanoids and polyketides > Macrolide lactams
IUPAC Name [(1S,14E,21R,22R,24S)-10,13-dioxo-8-[1-sulfooxy-7-[3-sulfooxy-2-(sulfooxyamino)propoxy]heptyl]-9,26,27-trioxa-12-azatricyclo[19.4.1.11,22]heptacos-14-en-24-yl] 3-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H66N2O20S3/c1-28(2)22-36(42)55-30-23-34-32-17-11-4-3-5-13-19-35(41)39-25-37(43)56-31(16-10-6-8-14-20-38(24-30,57-32)58-34)33(59-62(47,48)49)18-12-7-9-15-21-53-26-29(27-54-61(44,45)46)40-60-63(50,51)52/h13,19,28-34,40H,3-12,14-18,20-27H2,1-2H3,(H,39,41)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b19-13+/t29?,30-,31?,32+,33?,34+,38-/m0/s1
InChI Key JVVZITYTSUYAJI-KTQRPJGSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H66N2O20S3
Molecular Weight 967.10 g/mol
Exact Mass 966.33710602 g/mol
Topological Polar Surface Area (TPSA) 337.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 3.77
H-Bond Acceptor 18
H-Bond Donor 5
Rotatable Bonds 21

Synonyms

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[dioxo-[1-sulfooxy-7-[3-sulfooxy-2-(sulfooxyamino)propoxy]heptyl][?]yl] 3-methylbutanoate
(1S,24S,21R,22R)-12-Aza-8-(1-(hydroxysulfonyloxy)-7-{3-(hydroxysulfonyloxy)-2-[(hydroxysulfonyloxy)amino]propoxy}heptyl)-9,26,27-trioxa-10,13-dioxotricyclo[19.4.1.1<1,22>]heptacos-14-en-24-yl 3-methylbutanoate

2D Structure

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2D Structure of Cyclodidemniserinol trisulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5672 56.72%
Caco-2 - 0.8587 85.87%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4221 42.21%
OATP2B1 inhibitior - 0.8596 85.96%
OATP1B1 inhibitior + 0.8378 83.78%
OATP1B3 inhibitior + 0.9352 93.52%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8916 89.16%
P-glycoprotein inhibitior + 0.7466 74.66%
P-glycoprotein substrate + 0.8014 80.14%
CYP3A4 substrate + 0.7408 74.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8917 89.17%
CYP3A4 inhibition - 0.9634 96.34%
CYP2C9 inhibition - 0.7706 77.06%
CYP2C19 inhibition - 0.7163 71.63%
CYP2D6 inhibition - 0.8842 88.42%
CYP1A2 inhibition - 0.7778 77.78%
CYP2C8 inhibition + 0.7406 74.06%
CYP inhibitory promiscuity - 0.9716 97.16%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5500 55.00%
Carcinogenicity (trinary) Non-required 0.5377 53.77%
Eye corrosion - 0.9760 97.60%
Eye irritation - 0.9029 90.29%
Skin irritation - 0.7597 75.97%
Skin corrosion - 0.9100 91.00%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6744 67.44%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5702 57.02%
skin sensitisation - 0.8263 82.63%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.7238 72.38%
Acute Oral Toxicity (c) III 0.5672 56.72%
Estrogen receptor binding + 0.7803 78.03%
Androgen receptor binding + 0.7614 76.14%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6133 61.33%
Aromatase binding + 0.6146 61.46%
PPAR gamma + 0.6918 69.18%
Honey bee toxicity - 0.7209 72.09%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.7886 78.86%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.20% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 98.74% 92.88%
CHEMBL4588 P22894 Matrix metalloproteinase 8 98.24% 94.66%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.11% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 96.99% 93.03%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 95.44% 92.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.08% 97.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 93.21% 94.08%
CHEMBL332 P03956 Matrix metalloproteinase-1 92.82% 94.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 92.51% 91.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.41% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.35% 97.25%
CHEMBL2581 P07339 Cathepsin D 91.30% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.77% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 90.75% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 90.56% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.17% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.65% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.52% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.47% 85.14%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 87.15% 96.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.87% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.66% 100.00%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 86.32% 88.42%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.90% 95.71%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.22% 95.50%
CHEMBL238 Q01959 Dopamine transporter 85.06% 95.88%
CHEMBL2996 Q05655 Protein kinase C delta 84.99% 97.79%
CHEMBL255 P29275 Adenosine A2b receptor 84.40% 98.59%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.24% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.77% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 83.60% 98.03%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.51% 91.24%
CHEMBL4302 P08183 P-glycoprotein 1 82.91% 92.98%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.49% 97.29%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.32% 97.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.80% 96.47%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 81.60% 80.96%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.55% 96.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.48% 90.08%
CHEMBL321 P14780 Matrix metalloproteinase 9 81.37% 92.12%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.34% 97.14%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.70% 91.71%
CHEMBL2514 O95665 Neurotensin receptor 2 80.44% 100.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.38% 89.67%
CHEMBL226 P30542 Adenosine A1 receptor 80.26% 95.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.23% 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 6475602
LOTUS LTS0132996
wikiData Q105135996