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Tetrodonic 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 f2ea4133-62d8-4941-a993-5d910bbf3302
Taxonomy Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
IUPAC Name (1R,2R,3R,4S,5R,6R,7S,11R)-9-amino-2,3,4,5-tetrahydroxy-4-(hydroxymethyl)-12-oxa-8,10-diazatricyclo[5.3.2.01,6]dodec-8-ene-11-carboxylic acid
SMILES (Canonical) C(C1(C(C2C3N=C(NC2(C(C1O)O)C(O3)C(=O)O)N)O)O)O
SMILES (Isomeric) C([C@@]1([C@@H]([C@@H]2[C@H]3N=C(N[C@]2([C@H]([C@H]1O)O)[C@@H](O3)C(=O)O)N)O)O)O
InChI InChI=1S/C11H17N3O8/c12-9-13-7-2-3(16)10(21,1-15)4(17)5(18)11(2,14-9)6(22-7)8(19)20/h2-7,15-18,21H,1H2,(H,19,20)(H3,12,13,14)/t2-,3-,4-,5+,6+,7+,10+,11-/m1/s1
InChI Key MWPMJZZQPDXVJT-JTUKEBEQSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C11H17N3O8
Molecular Weight 319.27 g/mol
Exact Mass 319.10156451 g/mol
Topological Polar Surface Area (TPSA) 198.00 Ų
XlogP -4.80
Atomic LogP (AlogP) -5.11
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 2

Synonyms

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N6FH6TER4X
3270-35-7
RefChem:188939
(1R,2R,3R,4S,5R,6R,7S,11R)-9-amino-2,3,4,5-tetrahydroxy-4-(hydroxymethyl)-12-oxa-8,10-diazatricyclo(5.3.2.01,6)dodec-8-ene-11-carboxylic acid
9-amino-2,3,4,5-tetrahydroxy-4-(hydroxymethyl)-11-methyl-12-oxa-8,10-diazatricyclo(5.3.2.01,6)dodec-8-ene-11-carboxylic acid
BRN 5804029
UNII-N6FH6TER4X
(4S,4AR,5R,6S,7R,8R,8AR,9R)-2-AMINO-4,4A,5,6,7,8-HEXAHYDRO-5,6,7,8-TETRAHYDROXY-6-(HYDROXYMETHYL)-1H-4,8A-(EPOXYMETHANO)QUINAZOLINE-9-CARBOXYLIC ACID
1H-4,8A-(EPOXYMETHANO)QUINAZOLINE-9-CARBOXYLIC ACID, 2-AMINO-4,4A,5,6,7,8-HEXAHYDRO-5,6,7,8-TETRAHYDROXY-6-(HYDROXYMETHYL)-, (4S,4AR,5R,6S,7R,8R,8AR,9R)-

2D Structure

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2D Structure of Tetrodonic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6866 68.66%
Caco-2 - 0.9184 91.84%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.4298 42.98%
OATP2B1 inhibitior - 0.8578 85.78%
OATP1B1 inhibitior + 0.9083 90.83%
OATP1B3 inhibitior + 0.9453 94.53%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9752 97.52%
P-glycoprotein inhibitior - 0.9205 92.05%
P-glycoprotein substrate - 0.7637 76.37%
CYP3A4 substrate - 0.5200 52.00%
CYP2C9 substrate - 0.8071 80.71%
CYP2D6 substrate - 0.8286 82.86%
CYP3A4 inhibition - 0.9586 95.86%
CYP2C9 inhibition - 0.9108 91.08%
CYP2C19 inhibition - 0.8869 88.69%
CYP2D6 inhibition - 0.9253 92.53%
CYP1A2 inhibition - 0.8582 85.82%
CYP2C8 inhibition - 0.8751 87.51%
CYP inhibitory promiscuity - 0.9768 97.68%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6188 61.88%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9826 98.26%
Skin irritation - 0.7703 77.03%
Skin corrosion - 0.9278 92.78%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6780 67.80%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.5173 51.73%
skin sensitisation - 0.6655 66.55%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.6914 69.14%
Acute Oral Toxicity (c) III 0.5116 51.16%
Estrogen receptor binding + 0.6673 66.73%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding + 0.5762 57.62%
Glucocorticoid receptor binding + 0.6893 68.93%
Aromatase binding + 0.5263 52.63%
PPAR gamma + 0.5618 56.18%
Honey bee toxicity - 0.8680 86.80%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity - 0.9275 92.75%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.60% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.13% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.56% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 87.51% 83.82%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.56% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.23% 96.90%

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 90472149
LOTUS LTS0206761
wikiData Q105173715