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(1'S,7'S,9'S)-4,4,10',10',13'-pentamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,14'-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 90734287-0988-485f-923e-cb57269ba6c0
Taxonomy Organoheterocyclic compounds > Azaspirodecane derivatives
IUPAC Name (1'S,7'S,9'S)-4,4,10',10',13'-pentamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,14'-dione
SMILES (Canonical) CC1(C=COC2=C(O1)C=CC3=C2NC(=O)C34CC56CN7CCCC7(CC5C4(C)C)C(=O)N6C)C
SMILES (Isomeric) CC1(C=COC2=C(O1)C=CC3=C2NC(=O)C34C[C@@]56CN7CCC[C@]7(C[C@H]5C4(C)C)C(=O)N6C)C
InChI InChI=1S/C27H33N3O4/c1-23(2)10-12-33-20-17(34-23)8-7-16-19(20)28-21(31)27(16)14-26-15-30-11-6-9-25(30,22(32)29(26)5)13-18(26)24(27,3)4/h7-8,10,12,18H,6,9,11,13-15H2,1-5H3,(H,28,31)/t18-,25-,26+,27?/m0/s1
InChI Key JPDNNPOSGMWCHG-PGGSNAJPSA-N
Popularity 1 reference 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) 71.10 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.44
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1'S,7'S,9'S)-4,4,10',10',13'-pentamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,14'-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9379 93.79%
Caco-2 - 0.6154 61.54%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.4356 43.56%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.8598 85.98%
OATP1B3 inhibitior + 0.9201 92.01%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9306 93.06%
P-glycoprotein inhibitior + 0.7363 73.63%
P-glycoprotein substrate + 0.6858 68.58%
CYP3A4 substrate + 0.6991 69.91%
CYP2C9 substrate - 0.7953 79.53%
CYP2D6 substrate + 0.3621 36.21%
CYP3A4 inhibition - 0.8304 83.04%
CYP2C9 inhibition - 0.7945 79.45%
CYP2C19 inhibition - 0.7782 77.82%
CYP2D6 inhibition - 0.8172 81.72%
CYP1A2 inhibition - 0.8200 82.00%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9104 91.04%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6273 62.73%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9674 96.74%
Skin irritation - 0.7870 78.70%
Skin corrosion - 0.9341 93.41%
Ames mutagenesis + 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9281 92.81%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.5455 54.55%
skin sensitisation - 0.8688 86.88%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8133 81.33%
Acute Oral Toxicity (c) III 0.6805 68.05%
Estrogen receptor binding + 0.7671 76.71%
Androgen receptor binding + 0.7507 75.07%
Thyroid receptor binding + 0.7104 71.04%
Glucocorticoid receptor binding + 0.7391 73.91%
Aromatase binding + 0.7973 79.73%
PPAR gamma + 0.6138 61.38%
Honey bee toxicity - 0.7663 76.63%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9593 95.93%

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
CHEMBL5697 Q9GZT9 Egl nine homolog 1 98.35% 93.40%
CHEMBL2581 P07339 Cathepsin D 97.92% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.14% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.58% 93.99%
CHEMBL3922 P50579 Methionine aminopeptidase 2 92.54% 97.28%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.17% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.60% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.99% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.28% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 87.89% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.72% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.55% 89.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 86.14% 94.78%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.64% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.30% 97.09%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.14% 91.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.88% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.26% 91.11%
CHEMBL4208 P20618 Proteasome component C5 83.11% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.97% 90.71%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.76% 90.24%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 81.24% 98.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.24% 96.39%

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 139589255
LOTUS LTS0169225
wikiData Q105132663