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[(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-sulfooxy-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid

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 576ee62c-3beb-45c3-9315-54a5990503b3
Taxonomy Phenylpropanoids and polyketides > Saxitoxins, gonyautoxins, and derivatives
IUPAC Name [(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-sulfooxy-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid
SMILES (Canonical) C1C(C(C23N1C(=NC(C2NC(=N3)N)COC(=O)NS(=O)(=O)O)N)(O)O)OS(=O)(=O)O
SMILES (Isomeric) C1[C@H](C([C@@]23N1C(=N[C@H]([C@@H]2NC(=N3)N)COC(=O)NS(=O)(=O)O)N)(O)O)OS(=O)(=O)O
InChI InChI=1S/C10H17N7O11S2/c11-6-14-5-3(2-27-8(18)16-29(21,22)23)13-7(12)17-1-4(28-30(24,25)26)10(19,20)9(5,17)15-6/h3-5,19-20H,1-2H2,(H2,12,13)(H,16,18)(H3,11,14,15)(H,21,22,23)(H,24,25,26)/t3-,4+,5-,9-/m0/s1
InChI Key OKSSKVHGKYJNLL-XXKOCQOQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C10H17N7O11S2
Molecular Weight 475.40 g/mol
Exact Mass 475.04274673 g/mol
Topological Polar Surface Area (TPSA) 306.00 Ų
XlogP -6.50
Atomic LogP (AlogP) -5.62
H-Bond Acceptor 15
H-Bond Donor 8
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3aS,4R,9R,10aS)-2,6-diamino-10,10-dihydroxy-9-sulfooxy-3a,4,8,9-tetrahydro-3H-pyrrolo[1,2-c]purin-4-yl]methoxycarbonylsulfamic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5857 58.57%
Caco-2 - 0.8751 87.51%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.3648 36.48%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9157 91.57%
OATP1B3 inhibitior + 0.9371 93.71%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8211 82.11%
P-glycoprotein inhibitior - 0.5890 58.90%
P-glycoprotein substrate + 0.6995 69.95%
CYP3A4 substrate + 0.5989 59.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7867 78.67%
CYP3A4 inhibition - 0.9751 97.51%
CYP2C9 inhibition - 0.7817 78.17%
CYP2C19 inhibition - 0.7553 75.53%
CYP2D6 inhibition - 0.8693 86.93%
CYP1A2 inhibition - 0.7414 74.14%
CYP2C8 inhibition - 0.6942 69.42%
CYP inhibitory promiscuity - 0.9813 98.13%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.6418 64.18%
Carcinogenicity (trinary) Non-required 0.5841 58.41%
Eye corrosion - 0.9761 97.61%
Eye irritation - 0.9624 96.24%
Skin irritation - 0.7547 75.47%
Skin corrosion - 0.9104 91.04%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6457 64.57%
Micronuclear + 0.9600 96.00%
Hepatotoxicity - 0.5698 56.98%
skin sensitisation - 0.8181 81.81%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6519 65.19%
Acute Oral Toxicity (c) III 0.5410 54.10%
Estrogen receptor binding + 0.5825 58.25%
Androgen receptor binding + 0.6406 64.06%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.5329 53.29%
Aromatase binding + 0.6345 63.45%
PPAR gamma + 0.5538 55.38%
Honey bee toxicity - 0.7322 73.22%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6150 61.50%
Fish aquatic toxicity - 0.5196 51.96%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.73% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 95.96% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.50% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.99% 97.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.74% 98.05%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.43% 96.90%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.17% 85.31%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.81% 95.50%
CHEMBL221 P23219 Cyclooxygenase-1 87.66% 90.17%
CHEMBL220 P22303 Acetylcholinesterase 86.72% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.79% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 84.59% 98.59%
CHEMBL284 P27487 Dipeptidyl peptidase IV 84.37% 95.69%
CHEMBL340 P08684 Cytochrome P450 3A4 84.34% 91.19%
CHEMBL261 P00915 Carbonic anhydrase I 81.97% 96.76%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.60% 99.23%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.40% 94.33%
CHEMBL3384 Q16512 Protein kinase N1 81.34% 80.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.18% 100.00%
CHEMBL2581 P07339 Cathepsin D 80.99% 98.95%
CHEMBL5028 O14672 ADAM10 80.73% 97.50%
CHEMBL1952 P04818 Thymidylate synthase 80.42% 93.53%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.24% 94.66%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 100918970
LOTUS LTS0172335
wikiData Q104246540