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(1'S,6'R,7'R,8R,9'S)-6'-Hydroxy-4,4,6',10',10',13'-hexamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-4',9,14'-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 868cd483-e852-4feb-9155-270d15e69b5a
Taxonomy Organoheterocyclic compounds > Azaspirodecane derivatives
IUPAC Name (1'S,6'R,7'R,8R,9'S)-6'-hydroxy-4,4,6',10',10',13'-hexamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-4',9,14'-trione
SMILES (Canonical) CC1(C=COC2=C(O1)C=CC3=C2NC(=O)C34CC56CN7C(=O)CC(C7(CC5C4(C)C)C(=O)N6C)(C)O)C
SMILES (Isomeric) C[C@]1(CC(=O)N2[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)N(C3=O)C)O
InChI InChI=1S/C28H33N3O6/c1-23(2)9-10-36-20-16(37-23)8-7-15-19(20)29-21(33)27(15)13-26-14-31-18(32)12-25(5,35)28(31,22(34)30(26)6)11-17(26)24(27,3)4/h7-10,17,35H,11-14H2,1-6H3,(H,29,33)/t17-,25+,26+,27+,28-/m0/s1
InChI Key HHMKOJPJOSZYET-MGUBYGHDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H33N3O6
Molecular Weight 507.60 g/mol
Exact Mass 507.23693578 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 2.32
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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(1'S,6'R,7'R,8R,9'S)-6'-Hydroxy-4,4,6',10',10',13'-hexamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-4',9,14'-trione

2D Structure

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2D Structure of (1'S,6'R,7'R,8R,9'S)-6'-Hydroxy-4,4,6',10',10',13'-hexamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-4',9,14'-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9405 94.05%
Caco-2 - 0.7047 70.47%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.4009 40.09%
OATP2B1 inhibitior - 0.5688 56.88%
OATP1B1 inhibitior + 0.8591 85.91%
OATP1B3 inhibitior + 0.9252 92.52%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9680 96.80%
P-glycoprotein inhibitior + 0.7010 70.10%
P-glycoprotein substrate + 0.6567 65.67%
CYP3A4 substrate + 0.6983 69.83%
CYP2C9 substrate - 0.6052 60.52%
CYP2D6 substrate - 0.7991 79.91%
CYP3A4 inhibition - 0.9507 95.07%
CYP2C9 inhibition - 0.7650 76.50%
CYP2C19 inhibition - 0.7773 77.73%
CYP2D6 inhibition - 0.8684 86.84%
CYP1A2 inhibition - 0.8883 88.83%
CYP2C8 inhibition + 0.5213 52.13%
CYP inhibitory promiscuity - 0.9331 93.31%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5712 57.12%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9386 93.86%
Skin irritation - 0.7782 77.82%
Skin corrosion - 0.9300 93.00%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7903 79.03%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5830 58.30%
skin sensitisation - 0.8585 85.85%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity + 0.4773 47.73%
Acute Oral Toxicity (c) III 0.5972 59.72%
Estrogen receptor binding + 0.8048 80.48%
Androgen receptor binding + 0.7605 76.05%
Thyroid receptor binding + 0.6785 67.85%
Glucocorticoid receptor binding + 0.7171 71.71%
Aromatase binding + 0.7821 78.21%
PPAR gamma + 0.6901 69.01%
Honey bee toxicity - 0.8077 80.77%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9667 96.67%

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 96.30% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.94% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.45% 93.40%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.99% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.76% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.02% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.90% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.97% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 88.15% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.84% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.79% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 85.36% 91.49%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.16% 100.00%
CHEMBL4208 P20618 Proteasome component C5 82.96% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.35% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.61% 94.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.79% 93.99%

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 14337025
LOTUS LTS0113578
wikiData Q77625424