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(+/-)-variecolortin A

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 f828f97b-0f0a-4e5a-b7a3-93dd515c91e4
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives
IUPAC Name methyl (1S,9R,10S)-6-hydroxy-1'-methoxy-4-methyl-13-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-3',6',12,15-tetraoxospiro[2-oxa-11,14-diazatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),4,6-triene-10,5'-cyclohexene]-7-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H33N3O9/c1-7-34(3,4)29-20(19-10-8-9-11-22(19)37-29)14-23-31(43)39-35(15-18(40)13-25(46-5)30(35)42)21-16-36(39,33(45)38-23)48-28-17(2)12-24(41)27(26(21)28)32(44)47-6/h7-14,21,37,41H,1,15-16H2,2-6H3,(H,38,45)/t21-,35+,36+/m1/s1
InChI Key QZPKRXOBZYTEBJ-XGHYGGRWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H33N3O9
Molecular Weight 651.70 g/mol
Exact Mass 651.22167964 g/mol
Topological Polar Surface Area (TPSA) 164.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 3.82
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (+/-)-variecolortin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9299 92.99%
Caco-2 - 0.8422 84.22%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6139 61.39%
OATP2B1 inhibitior + 0.5643 56.43%
OATP1B1 inhibitior + 0.8236 82.36%
OATP1B3 inhibitior + 0.9172 91.72%
MATE1 inhibitior - 0.6200 62.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9849 98.49%
P-glycoprotein inhibitior + 0.8367 83.67%
P-glycoprotein substrate + 0.7079 70.79%
CYP3A4 substrate + 0.7388 73.88%
CYP2C9 substrate - 0.7986 79.86%
CYP2D6 substrate - 0.8710 87.10%
CYP3A4 inhibition - 0.5860 58.60%
CYP2C9 inhibition - 0.7618 76.18%
CYP2C19 inhibition - 0.7081 70.81%
CYP2D6 inhibition - 0.8870 88.70%
CYP1A2 inhibition - 0.6875 68.75%
CYP2C8 inhibition + 0.8468 84.68%
CYP inhibitory promiscuity - 0.6866 68.66%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5134 51.34%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9118 91.18%
Skin irritation - 0.7849 78.49%
Skin corrosion - 0.9333 93.33%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7308 73.08%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8571 85.71%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.9258 92.58%
Acute Oral Toxicity (c) III 0.6068 60.68%
Estrogen receptor binding + 0.8161 81.61%
Androgen receptor binding + 0.7805 78.05%
Thyroid receptor binding + 0.6895 68.95%
Glucocorticoid receptor binding + 0.7777 77.77%
Aromatase binding + 0.5953 59.53%
PPAR gamma + 0.7874 78.74%
Honey bee toxicity - 0.7308 73.08%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9756 97.56%

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 99.91% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.12% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.05% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.76% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.71% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 96.60% 93.40%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.58% 93.99%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.21% 89.00%
CHEMBL2581 P07339 Cathepsin D 94.53% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.50% 94.45%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 93.27% 80.78%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.86% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.61% 92.94%
CHEMBL1937 Q92769 Histone deacetylase 2 88.41% 94.75%
CHEMBL340 P08684 Cytochrome P450 3A4 88.27% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.92% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.77% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.86% 96.77%
CHEMBL4530 P00488 Coagulation factor XIII 85.83% 96.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.62% 96.39%
CHEMBL2535 P11166 Glucose transporter 85.58% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.56% 94.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 85.50% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.47% 86.33%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.09% 96.61%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 83.81% 98.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.47% 93.03%
CHEMBL5028 O14672 ADAM10 83.03% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.47% 97.09%
CHEMBL4208 P20618 Proteasome component C5 81.45% 90.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.06% 96.90%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.66% 97.21%

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 139591159
LOTUS LTS0108077
wikiData Q105232279