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(1'R,8S,8'R,10'S)-4,4,11',11'-tetramethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,12'-3,14-diazatetracyclo[6.5.2.01,10.03,8]pentadecane]-9,15'-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 f5c335f8-5f6f-4e93-8f9b-482bd0533608
Taxonomy Organoheterocyclic compounds > Quinolizidines
IUPAC Name (1'R,8S,8'R,10'S)-4,4,11',11'-tetramethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,12'-3,14-diazatetracyclo[6.5.2.01,10.03,8]pentadecane]-9,15'-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H33N3O4/c1-23(2)10-12-33-20-17(34-23)8-7-16-19(20)28-22(32)27(16)14-25-15-30-11-6-5-9-26(30,21(31)29-25)13-18(25)24(27,3)4/h7-8,10,12,18H,5-6,9,11,13-15H2,1-4H3,(H,28,32)(H,29,31)/t18-,25-,26+,27-/m0/s1
InChI Key SGIZPBSMKAKPSO-XROMWOPNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H33N3O4
Molecular Weight 463.60 g/mol
Exact Mass 463.24710654 g/mol
Topological Polar Surface Area (TPSA) 79.90 Ų
XlogP 2.60
Atomic LogP (AlogP) 3.48
H-Bond Acceptor 5
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'R,8S,8'R,10'S)-4,4,11',11'-tetramethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,12'-3,14-diazatetracyclo[6.5.2.01,10.03,8]pentadecane]-9,15'-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9641 96.41%
Caco-2 - 0.7548 75.48%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Lysosomes 0.4855 48.55%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.8849 88.49%
OATP1B3 inhibitior + 0.9310 93.10%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8742 87.42%
P-glycoprotein inhibitior + 0.7022 70.22%
P-glycoprotein substrate + 0.6780 67.80%
CYP3A4 substrate + 0.6771 67.71%
CYP2C9 substrate - 0.7953 79.53%
CYP2D6 substrate + 0.3621 36.21%
CYP3A4 inhibition - 0.8630 86.30%
CYP2C9 inhibition - 0.7519 75.19%
CYP2C19 inhibition - 0.7068 70.68%
CYP2D6 inhibition - 0.7717 77.17%
CYP1A2 inhibition - 0.8693 86.93%
CYP2C8 inhibition + 0.4573 45.73%
CYP inhibitory promiscuity - 0.8607 86.07%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5956 59.56%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9691 96.91%
Skin irritation - 0.7841 78.41%
Skin corrosion - 0.9318 93.18%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8888 88.88%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8426 84.26%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.7644 76.44%
Acute Oral Toxicity (c) III 0.6473 64.73%
Estrogen receptor binding + 0.7516 75.16%
Androgen receptor binding + 0.7529 75.29%
Thyroid receptor binding + 0.6937 69.37%
Glucocorticoid receptor binding + 0.7053 70.53%
Aromatase binding + 0.7863 78.63%
PPAR gamma + 0.6661 66.61%
Honey bee toxicity - 0.7617 76.17%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9502 95.02%

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 97.83% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.46% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.08% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.59% 97.25%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.23% 93.40%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.96% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.57% 85.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.53% 93.99%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.57% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.17% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.04% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.19% 91.11%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.58% 97.28%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.95% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.88% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.27% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.30% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.29% 94.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.21% 90.24%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.02% 96.39%
CHEMBL4208 P20618 Proteasome component C5 83.03% 90.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.12% 94.78%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 82.10% 86.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.00% 89.00%
CHEMBL3524 P56524 Histone deacetylase 4 81.61% 92.97%
CHEMBL3012 Q13946 Phosphodiesterase 7A 81.39% 99.29%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.68% 82.69%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.18% 98.00%

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 163041222
LOTUS LTS0109044
wikiData Q105252368