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Viridicatumtoxin B

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 7e1ad14f-f98a-4514-a4cb-5f7031709065
Taxonomy Phenylpropanoids and polyketides > Tetracyclines
IUPAC Name 3,9,10,13,15-pentahydroxy-17-methoxy-1',5',5'-trimethyl-7,11-dioxospiro[4-oxahexacyclo[12.6.1.02,12.03,5.05,10.018,21]henicosa-1(21),2(12),8,13,15,17-hexaene-19,6'-cyclohexene]-8-carboxamide
SMILES (Canonical) CC1=CCCC(C12CC3=C4C2=C(C=C(C4=C(C5=C3C6(C7(O6)CC(=O)C(=C(C7(C5=O)O)O)C(=O)N)O)O)O)OC)(C)C
SMILES (Isomeric) CC1=CCCC(C12CC3=C4C2=C(C=C(C4=C(C5=C3C6(C7(O6)CC(=O)C(=C(C7(C5=O)O)O)C(=O)N)O)O)O)OC)(C)C
InChI InChI=1S/C30H29NO10/c1-11-6-5-7-26(2,3)27(11)9-12-16-17(13(32)8-15(40-4)21(16)27)22(34)19-20(12)30(39)28(41-30)10-14(33)18(25(31)37)23(35)29(28,38)24(19)36/h6,8,32,34-35,38-39H,5,7,9-10H2,1-4H3,(H2,31,37)
InChI Key ZNUNOBNZBFSHLJ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H29NO10
Molecular Weight 563.60 g/mol
Exact Mass 563.17914612 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 1.93
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Viridicatumtoxin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9144 91.44%
Caco-2 - 0.7881 78.81%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5313 53.13%
OATP2B1 inhibitior - 0.5670 56.70%
OATP1B1 inhibitior + 0.8612 86.12%
OATP1B3 inhibitior + 0.9080 90.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7643 76.43%
BSEP inhibitior + 0.9415 94.15%
P-glycoprotein inhibitior + 0.5922 59.22%
P-glycoprotein substrate + 0.6410 64.10%
CYP3A4 substrate + 0.7031 70.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8632 86.32%
CYP3A4 inhibition - 0.7873 78.73%
CYP2C9 inhibition + 0.6076 60.76%
CYP2C19 inhibition + 0.6259 62.59%
CYP2D6 inhibition - 0.9037 90.37%
CYP1A2 inhibition + 0.6025 60.25%
CYP2C8 inhibition + 0.6904 69.04%
CYP inhibitory promiscuity - 0.8027 80.27%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5707 57.07%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.8848 88.48%
Skin irritation - 0.7563 75.63%
Skin corrosion - 0.9235 92.35%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6845 68.45%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8374 83.74%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6473 64.73%
Acute Oral Toxicity (c) II 0.4304 43.04%
Estrogen receptor binding + 0.7609 76.09%
Androgen receptor binding + 0.7370 73.70%
Thyroid receptor binding + 0.6434 64.34%
Glucocorticoid receptor binding + 0.7204 72.04%
Aromatase binding + 0.7934 79.34%
PPAR gamma + 0.7679 76.79%
Honey bee toxicity - 0.7912 79.12%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9954 99.54%

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 99.42% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.54% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.00% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.69% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.33% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.94% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.48% 89.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 91.66% 91.79%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 90.04% 94.42%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.43% 92.94%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.34% 91.07%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 88.38% 80.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.93% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.06% 96.21%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.60% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.00% 99.23%
CHEMBL2002 P12268 Inosine-5'-monophosphate dehydrogenase 2 84.54% 98.21%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 83.73% 98.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.69% 93.99%
CHEMBL1937 Q92769 Histone deacetylase 2 83.47% 94.75%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.16% 93.04%
CHEMBL2581 P07339 Cathepsin D 83.05% 98.95%
CHEMBL4208 P20618 Proteasome component C5 82.50% 90.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.50% 99.15%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.59% 93.65%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.37% 89.50%
CHEMBL3401 O75469 Pregnane X receptor 81.37% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.26% 95.50%
CHEMBL2056 P21728 Dopamine D1 receptor 80.65% 91.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.45% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.09% 97.09%

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 76214881
LOTUS LTS0248600
wikiData Q75064673