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Tinyatoxin

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 f80036ae-1cb0-41ba-a415-97571d30a85a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids
IUPAC Name [(1R,2R,6R,10S,11R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxyphenyl)acetate
SMILES (Canonical) CC1CC2(C3C4C1(C5C=C(C(=O)C5(CC(=C4)COC(=O)CC6=CC=C(C=C6)O)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C
SMILES (Isomeric) C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC=C(C=C6)O)O)C)OC(O3)(O2)CC7=CC=CC=C7)C(=C)C
InChI InChI=1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3/t23-,28+,29-,32-,33-,34-,35?,36-/m1/s1
InChI Key WWZMXEIBZCEIFB-BNTGGEEQSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C36H38O8
Molecular Weight 598.70 g/mol
Exact Mass 598.25666817 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.74
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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[(1R,2R,6R,10S,11R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0^{1,10}.0^{2,6}.0^{11,15}]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxyphenyl)acetate
BDBM20459
58821-95-7
SMP2_000239
C09201
[(1R,2R,6R,10S,11R,15R,17R)-13-Benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxyphenyl)acetate

2D Structure

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2D Structure of Tinyatoxin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9703 97.03%
Caco-2 - 0.8103 81.03%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7315 73.15%
OATP2B1 inhibitior - 0.7134 71.34%
OATP1B1 inhibitior + 0.8225 82.25%
OATP1B3 inhibitior + 0.9008 90.08%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9905 99.05%
P-glycoprotein inhibitior + 0.8383 83.83%
P-glycoprotein substrate + 0.5806 58.06%
CYP3A4 substrate + 0.7143 71.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8779 87.79%
CYP3A4 inhibition + 0.6715 67.15%
CYP2C9 inhibition - 0.7763 77.63%
CYP2C19 inhibition - 0.7535 75.35%
CYP2D6 inhibition - 0.9226 92.26%
CYP1A2 inhibition - 0.7074 70.74%
CYP2C8 inhibition + 0.7652 76.52%
CYP inhibitory promiscuity - 0.7411 74.11%
UGT catelyzed + 0.7362 73.62%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5146 51.46%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9170 91.70%
Skin irritation - 0.6477 64.77%
Skin corrosion - 0.9366 93.66%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8329 83.29%
Micronuclear - 0.5300 53.00%
Hepatotoxicity + 0.5695 56.95%
skin sensitisation - 0.8129 81.29%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.6127 61.27%
Acute Oral Toxicity (c) I 0.5296 52.96%
Estrogen receptor binding + 0.8302 83.02%
Androgen receptor binding + 0.7564 75.64%
Thyroid receptor binding + 0.6596 65.96%
Glucocorticoid receptor binding + 0.8417 84.17%
Aromatase binding + 0.5981 59.81%
PPAR gamma + 0.7279 72.79%
Honey bee toxicity - 0.7136 71.36%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 1.0000 100.00%

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 97.15% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.19% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.84% 96.09%
CHEMBL4794 Q8NER1 Vanilloid receptor 95.16% 98.97%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.39% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.09% 94.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.65% 85.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 92.29% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.33% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.61% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.45% 91.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.13% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.16% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.82% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 82.21% 91.49%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.21% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.16% 99.17%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 82.13% 92.67%

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.
Euphorbia hirta

Cross-Links

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PubChem 442098
NPASS NPC233384
LOTUS LTS0022527
wikiData Q105314451