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3,4-dihydroxy-6'-methoxy-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodecane-5,3'-1H-indole]-2,2',8-trione

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 01c7631f-ac84-4113-aa92-c578bd2246db
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name 3,4-dihydroxy-6'-methoxy-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodecane-5,3'-1H-indole]-2,2',8-trione
SMILES (Canonical) CC(=CC1C2(C(C3(N1C(=O)C4CCCN4C3=O)O)O)C5=C(C=C(C=C5)OC)NC2=O)C
SMILES (Isomeric) CC(=CC1C2(C(C3(N1C(=O)C4CCCN4C3=O)O)O)C5=C(C=C(C=C5)OC)NC2=O)C
InChI InChI=1S/C22H25N3O6/c1-11(2)9-16-21(13-7-6-12(31-3)10-14(13)23-19(21)28)18(27)22(30)20(29)24-8-4-5-15(24)17(26)25(16)22/h6-7,9-10,15-16,18,27,30H,4-5,8H2,1-3H3,(H,23,28)
InChI Key NAXVRXZCCDCICG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H25N3O6
Molecular Weight 427.40 g/mol
Exact Mass 427.17433553 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP -0.10
Atomic LogP (AlogP) 0.12
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,4-dihydroxy-6'-methoxy-6-(2-methylprop-1-enyl)spiro[1,7-diazatricyclo[7.3.0.03,7]dodecane-5,3'-1H-indole]-2,2',8-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7318 73.18%
Caco-2 - 0.5264 52.64%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7851 78.51%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.8677 86.77%
OATP1B3 inhibitior + 0.9268 92.68%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9047 90.47%
P-glycoprotein inhibitior - 0.5594 55.94%
P-glycoprotein substrate + 0.5601 56.01%
CYP3A4 substrate + 0.6941 69.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7774 77.74%
CYP3A4 inhibition - 0.9087 90.87%
CYP2C9 inhibition - 0.8104 81.04%
CYP2C19 inhibition - 0.8667 86.67%
CYP2D6 inhibition - 0.8841 88.41%
CYP1A2 inhibition - 0.7629 76.29%
CYP2C8 inhibition - 0.6243 62.43%
CYP inhibitory promiscuity - 0.8021 80.21%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5977 59.77%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9657 96.57%
Skin irritation - 0.7594 75.94%
Skin corrosion - 0.9318 93.18%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5321 53.21%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.6130 61.30%
skin sensitisation - 0.8605 86.05%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.4883 48.83%
Acute Oral Toxicity (c) III 0.6905 69.05%
Estrogen receptor binding + 0.6171 61.71%
Androgen receptor binding + 0.7479 74.79%
Thyroid receptor binding + 0.5424 54.24%
Glucocorticoid receptor binding + 0.7156 71.56%
Aromatase binding + 0.6729 67.29%
PPAR gamma + 0.7016 70.16%
Honey bee toxicity - 0.7069 70.69%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9154 91.54%

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
CHEMBL1902 P62942 FK506-binding protein 1A 98.46% 97.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.17% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.55% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.38% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 96.15% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.87% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.75% 85.14%
CHEMBL4208 P20618 Proteasome component C5 95.09% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.32% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.39% 94.45%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 92.27% 91.03%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.75% 99.18%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.01% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.20% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.50% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.44% 82.69%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.45% 90.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.30% 90.71%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.88% 82.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.76% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.59% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.33% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.75% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.54% 91.19%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 77139869
LOTUS LTS0198081
wikiData Q104172237