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(1'S,6'S,7'S,8R,9'S)-4,4,6',10',10',14'-hexamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,14-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,13'-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 c781561a-6efb-49b2-8dc9-40be96a97b62
Taxonomy Organoheterocyclic compounds > Azaspirodecane derivatives
IUPAC Name (1'S,6'S,7'S,8R,9'S)-4,4,6',10',10',14'-hexamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,14-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,13'-dione
SMILES (Canonical) CC1CCN2C13CC4C(C5(CC4(C2)C(=O)N3C)C6=C(C7=C(C=C6)OC(C=CO7)(C)C)NC5=O)(C)C
SMILES (Isomeric) C[C@H]1CCN2[C@]13C[C@@H]4[C@](C2)(C[C@@]5(C4(C)C)C6=C(C7=C(C=C6)OC(C=CO7)(C)C)NC5=O)C(=O)N3C
InChI InChI=1S/C28H35N3O4/c1-16-9-11-31-15-26-14-27(25(4,5)19(26)13-28(16,31)30(6)23(26)33)17-7-8-18-21(20(17)29-22(27)32)34-12-10-24(2,3)35-18/h7-8,10,12,16,19H,9,11,13-15H2,1-6H3,(H,29,32)/t16-,19-,26+,27+,28+/m0/s1
InChI Key REQIHHINNNXGQV-PYGUQFFJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H35N3O4
Molecular Weight 477.60 g/mol
Exact Mass 477.26275661 g/mol
Topological Polar Surface Area (TPSA) 71.10 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.89
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,6'S,7'S,8R,9'S)-4,4,6',10',10',14'-hexamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,14-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,13'-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9763 97.63%
Caco-2 - 0.5858 58.58%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Lysosomes 0.4113 41.13%
OATP2B1 inhibitior - 0.8569 85.69%
OATP1B1 inhibitior + 0.8788 87.88%
OATP1B3 inhibitior + 0.9273 92.73%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9577 95.77%
P-glycoprotein inhibitior + 0.7714 77.14%
P-glycoprotein substrate + 0.7228 72.28%
CYP3A4 substrate + 0.6960 69.60%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8014 80.14%
CYP3A4 inhibition - 0.9075 90.75%
CYP2C9 inhibition - 0.8043 80.43%
CYP2C19 inhibition - 0.7857 78.57%
CYP2D6 inhibition - 0.8536 85.36%
CYP1A2 inhibition - 0.8626 86.26%
CYP2C8 inhibition + 0.5221 52.21%
CYP inhibitory promiscuity - 0.9286 92.86%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6286 62.86%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9545 95.45%
Skin irritation - 0.7834 78.34%
Skin corrosion - 0.9270 92.70%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8153 81.53%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5590 55.90%
skin sensitisation - 0.8620 86.20%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6907 69.07%
Acute Oral Toxicity (c) III 0.6596 65.96%
Estrogen receptor binding + 0.8160 81.60%
Androgen receptor binding + 0.7517 75.17%
Thyroid receptor binding + 0.6738 67.38%
Glucocorticoid receptor binding + 0.7391 73.91%
Aromatase binding + 0.7586 75.86%
PPAR gamma + 0.7543 75.43%
Honey bee toxicity - 0.7939 79.39%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.7200 72.00%
Fish aquatic toxicity + 0.9711 97.11%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.84% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.47% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.92% 94.45%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.40% 93.40%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.12% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.07% 95.56%
CHEMBL4208 P20618 Proteasome component C5 88.08% 90.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.59% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.13% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.00% 95.89%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.57% 94.80%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.21% 85.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.34% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.07% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.35% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.13% 82.69%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.69% 94.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.51% 93.99%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.92% 90.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.71% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 80.64% 94.75%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.40% 90.24%

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 163105802
LOTUS LTS0253144
wikiData Q105235018