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Previridicatumtoxin

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 08a593cc-19c7-405b-bad6-0662c7678b70
Taxonomy Phenylpropanoids and polyketides > Tetracyclines
IUPAC Name (4aS,5S,12aS)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,4a,5,10,11,12a-hexahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide
SMILES (Canonical) CC(=CCCC(=CCC1=C2C=C(C=C(C2=C(C3=C1C(C4(CC(=O)C(=C(C4(C3=O)O)O)C(=O)N)O)O)O)O)OC)C)C
SMILES (Isomeric) CC(=CCC/C(=C/CC1=C2C=C(C=C(C2=C(C3=C1[C@@H]([C@]4(CC(=O)C(=C([C@]4(C3=O)O)O)C(=O)N)O)O)O)O)OC)/C)C
InChI InChI=1S/C30H33NO10/c1-13(2)6-5-7-14(3)8-9-16-17-10-15(41-4)11-18(32)20(17)24(34)23-21(16)25(35)29(39)12-19(33)22(28(31)38)26(36)30(29,40)27(23)37/h6,8,10-11,25,32,34-36,39-40H,5,7,9,12H2,1-4H3,(H2,31,38)/b14-8+/t25-,29-,30+/m0/s1
InChI Key AGMPGRYRWNVPEQ-BJTDMJNKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H33NO10
Molecular Weight 567.60 g/mol
Exact Mass 567.21044625 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 2.46
H-Bond Acceptor 10
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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1379585-81-5
(4aS,5S,12aS)-6-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-1,4,4a,5,12,12a-hexahydro-3,4a,5,10,11,12a-hexahydroxy-8-methoxy-1,12-dioxo-2-naphthacenecarboxamide
(4aS,5S,12aS)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,4a,5,10,11,12a-hexahydroxy-8-methoxy-3,12-dioxo-4,5-dihydrotetracene-2-carboxamide
AKOS040755570

2D Structure

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2D Structure of Previridicatumtoxin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9770 97.70%
Caco-2 - 0.8331 83.31%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6502 65.02%
OATP2B1 inhibitior + 0.5734 57.34%
OATP1B1 inhibitior + 0.8465 84.65%
OATP1B3 inhibitior + 0.9143 91.43%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8322 83.22%
BSEP inhibitior + 0.9427 94.27%
P-glycoprotein inhibitior + 0.6554 65.54%
P-glycoprotein substrate + 0.6646 66.46%
CYP3A4 substrate + 0.6781 67.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8580 85.80%
CYP3A4 inhibition - 0.7303 73.03%
CYP2C9 inhibition + 0.7562 75.62%
CYP2C19 inhibition + 0.7808 78.08%
CYP2D6 inhibition - 0.9121 91.21%
CYP1A2 inhibition + 0.8192 81.92%
CYP2C8 inhibition + 0.6229 62.29%
CYP inhibitory promiscuity - 0.7838 78.38%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6618 66.18%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9232 92.32%
Skin irritation - 0.7583 75.83%
Skin corrosion - 0.9338 93.38%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8331 83.31%
Micronuclear + 0.5900 59.00%
Hepatotoxicity - 0.5146 51.46%
skin sensitisation - 0.8580 85.80%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8156 81.56%
Acute Oral Toxicity (c) II 0.5321 53.21%
Estrogen receptor binding + 0.8542 85.42%
Androgen receptor binding + 0.6869 68.69%
Thyroid receptor binding + 0.5543 55.43%
Glucocorticoid receptor binding + 0.7846 78.46%
Aromatase binding + 0.7670 76.70%
PPAR gamma + 0.7353 73.53%
Honey bee toxicity - 0.7624 76.24%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9925 99.25%

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 99.93% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.43% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.74% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.51% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.92% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.38% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.55% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.32% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.81% 99.15%
CHEMBL340 P08684 Cytochrome P450 3A4 90.76% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.03% 95.89%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 88.94% 80.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.75% 90.17%
CHEMBL4208 P20618 Proteasome component C5 88.23% 90.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.11% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.03% 99.17%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 87.70% 92.68%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.19% 95.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.92% 89.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 85.80% 91.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.54% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.41% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.05% 93.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.46% 94.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.14% 83.10%
CHEMBL1937 Q92769 Histone deacetylase 2 81.07% 94.75%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.78% 94.42%

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 60150139
LOTUS LTS0249219
wikiData Q104911886