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(1'S,3R,8'S,10'R)-7,7,11',11'-tetramethylspiro[1H-pyrano[2,3-g]indole-3,12'-3,14-diazatetracyclo[6.5.2.01,10.03,8]pentadecane]-2,15'-dione

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 6978d23f-7bf9-4e59-93b0-9c76a0e081b7
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides
IUPAC Name (1'S,3R,8'S,10'R)-7,7,11',11'-tetramethylspiro[1H-pyrano[2,3-g]indole-3,12'-3,14-diazatetracyclo[6.5.2.01,10.03,8]pentadecane]-2,15'-dione
SMILES (Canonical) CC1(C=CC2=C(O1)C=CC3=C2NC(=O)C34CC56CN7CCCCC7(CC5C4(C)C)C(=O)N6)C
SMILES (Isomeric) CC1(C=CC2=C(O1)C=CC3=C2NC(=O)[C@@]34C[C@@]56CN7CCCC[C@]7(C[C@@H]5C4(C)C)C(=O)N6)C
InChI InChI=1S/C27H33N3O3/c1-23(2)11-9-16-18(33-23)8-7-17-20(16)28-22(32)27(17)14-25-15-30-12-6-5-10-26(30,21(31)29-25)13-19(25)24(27,3)4/h7-9,11,19H,5-6,10,12-15H2,1-4H3,(H,28,32)(H,29,31)/t19-,25-,26+,27-/m1/s1
InChI Key MEDWEEBWLKOHES-ABMOCFRJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H33N3O3
Molecular Weight 447.60 g/mol
Exact Mass 447.25219192 g/mol
Topological Polar Surface Area (TPSA) 70.70 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.60
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1'S,3R,8'S,10'R)-7,7,11',11'-tetramethylspiro[1H-pyrano[2,3-g]indole-3,12'-3,14-diazatetracyclo[6.5.2.01,10.03,8]pentadecane]-2,15'-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9854 98.54%
Caco-2 - 0.7617 76.17%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Lysosomes 0.4867 48.67%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.8831 88.31%
OATP1B3 inhibitior + 0.9368 93.68%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7894 78.94%
P-glycoprotein inhibitior + 0.6107 61.07%
P-glycoprotein substrate + 0.6684 66.84%
CYP3A4 substrate + 0.6663 66.63%
CYP2C9 substrate - 0.8075 80.75%
CYP2D6 substrate - 0.6624 66.24%
CYP3A4 inhibition - 0.6827 68.27%
CYP2C9 inhibition - 0.6950 69.50%
CYP2C19 inhibition - 0.5253 52.53%
CYP2D6 inhibition - 0.5975 59.75%
CYP1A2 inhibition - 0.8188 81.88%
CYP2C8 inhibition - 0.6437 64.37%
CYP inhibitory promiscuity - 0.7214 72.14%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6156 61.56%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9804 98.04%
Skin irritation - 0.7943 79.43%
Skin corrosion - 0.9319 93.19%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9089 90.89%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8474 84.74%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.7908 79.08%
Acute Oral Toxicity (c) III 0.6025 60.25%
Estrogen receptor binding + 0.7101 71.01%
Androgen receptor binding + 0.7648 76.48%
Thyroid receptor binding + 0.6845 68.45%
Glucocorticoid receptor binding + 0.6749 67.49%
Aromatase binding + 0.7953 79.53%
PPAR gamma + 0.6169 61.69%
Honey bee toxicity - 0.7827 78.27%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9532 95.32%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.92% 94.45%
CHEMBL2581 P07339 Cathepsin D 97.65% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.79% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.66% 96.09%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.14% 93.40%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.37% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.40% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.74% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.26% 93.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.08% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.12% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.68% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.41% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.99% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.60% 97.28%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.41% 89.00%
CHEMBL3524 P56524 Histone deacetylase 4 84.84% 92.97%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.49% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.76% 90.71%
CHEMBL4208 P20618 Proteasome component C5 83.23% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.65% 94.00%
CHEMBL3012 Q13946 Phosphodiesterase 7A 81.53% 99.29%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.35% 88.56%
CHEMBL1937 Q92769 Histone deacetylase 2 80.33% 94.75%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.08% 86.00%

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 102514133
LOTUS LTS0248012
wikiData Q77371705