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[(1'R,3R,3'aS,6'S,8'R,9'aS,10'aR)-7-[(2S)-3,3-dimethyloxirane-2-carbonyl]-1'-ormyl-1',6'-dimethyl-3'a-(methylamino)-2-oxospiro[1H-indole-3,2'-4,6,7,8,9,9a,10,10a-octahydro-3H-cyclopenta[b]quinolizine]-8'-yl] acetate

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 98b408e8-bf01-44ef-b7ed-688a3d38d225
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Delta amino acids and derivatives
IUPAC Name [(1'R,3R,3'aS,6'S,8'R,9'aS,10'aR)-7-[(2S)-3,3-dimethyloxirane-2-carbonyl]-1'-formyl-1',6'-dimethyl-3'a-(methylamino)-2-oxospiro[1H-indole-3,2'-4,6,7,8,9,9a,10,10a-octahydro-3H-cyclopenta[b]quinolizine]-8'-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H39N3O6/c1-16-10-19(38-17(2)35)11-18-12-22-28(5,15-34)30(13-29(22,31-6)14-33(16)18)21-9-7-8-20(23(21)32-26(30)37)24(36)25-27(3,4)39-25/h7-9,15-16,18-19,22,25,31H,10-14H2,1-6H3,(H,32,37)/t16-,18+,19+,22+,25+,28+,29+,30-/m0/s1
InChI Key ODTKFWRIIHNFDF-VICBJUCRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H39N3O6
Molecular Weight 537.60 g/mol
Exact Mass 537.28388597 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 2.61
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1'R,3R,3'aS,6'S,8'R,9'aS,10'aR)-7-[(2S)-3,3-dimethyloxirane-2-carbonyl]-1'-ormyl-1',6'-dimethyl-3'a-(methylamino)-2-oxospiro[1H-indole-3,2'-4,6,7,8,9,9a,10,10a-octahydro-3H-cyclopenta[b]quinolizine]-8'-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9041 90.41%
Caco-2 - 0.7397 73.97%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.5853 58.53%
OATP2B1 inhibitior - 0.7096 70.96%
OATP1B1 inhibitior + 0.8504 85.04%
OATP1B3 inhibitior + 0.9166 91.66%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.9359 93.59%
BSEP inhibitior + 0.9457 94.57%
P-glycoprotein inhibitior + 0.7547 75.47%
P-glycoprotein substrate + 0.7025 70.25%
CYP3A4 substrate + 0.7063 70.63%
CYP2C9 substrate - 0.7901 79.01%
CYP2D6 substrate - 0.8046 80.46%
CYP3A4 inhibition - 0.7625 76.25%
CYP2C9 inhibition - 0.7036 70.36%
CYP2C19 inhibition - 0.7022 70.22%
CYP2D6 inhibition - 0.8529 85.29%
CYP1A2 inhibition - 0.7889 78.89%
CYP2C8 inhibition + 0.7234 72.34%
CYP inhibitory promiscuity - 0.7814 78.14%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5291 52.91%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9539 95.39%
Skin irritation - 0.7795 77.95%
Skin corrosion - 0.9303 93.03%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7840 78.40%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8704 87.04%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.6252 62.52%
Acute Oral Toxicity (c) III 0.5093 50.93%
Estrogen receptor binding + 0.7568 75.68%
Androgen receptor binding + 0.7746 77.46%
Thyroid receptor binding + 0.6360 63.60%
Glucocorticoid receptor binding + 0.7838 78.38%
Aromatase binding + 0.7424 74.24%
PPAR gamma + 0.6269 62.69%
Honey bee toxicity - 0.7273 72.73%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9712 97.12%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.09% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 97.43% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.38% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.41% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.23% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.93% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 93.14% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.38% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.75% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.58% 96.77%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.10% 91.24%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 88.62% 96.39%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.35% 99.23%
CHEMBL4208 P20618 Proteasome component C5 88.05% 90.00%
CHEMBL5028 O14672 ADAM10 86.56% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.15% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.00% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.23% 93.40%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.76% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.64% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.78% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.14% 93.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.83% 94.00%

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 24740289
LOTUS LTS0162922
wikiData Q105190031