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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'-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] butanoate

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 2700a5ca-6a48-42a8-a62c-8242c54cb17e
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] butanoate
SMILES (Canonical) CCCC(=O)OC1CC(N2CC3(CC4(C5=CC=CC(=C5NC4=O)C(=O)C6C(O6)(C)C)C(C3CC2C1)(C)C=O)NC)C
SMILES (Isomeric) CCCC(=O)O[C@@H]1C[C@@H](N2C[C@@]3(C[C@@]4(C5=CC=CC(=C5NC4=O)C(=O)[C@@H]6C(O6)(C)C)[C@]([C@H]3C[C@H]2C1)(C)C=O)NC)C
InChI InChI=1S/C32H43N3O6/c1-7-9-24(37)40-20-12-18(2)35-16-31(33-6)15-32(30(5,17-36)23(31)14-19(35)13-20)22-11-8-10-21(25(22)34-28(32)39)26(38)27-29(3,4)41-27/h8,10-11,17-20,23,27,33H,7,9,12-16H2,1-6H3,(H,34,39)/t18-,19+,20+,23+,27+,30+,31+,32-/m0/s1
InChI Key SPWNWIUSSBUTEI-ULTJKZBTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H43N3O6
Molecular Weight 565.70 g/mol
Exact Mass 565.31518610 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 3.39
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 7

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'-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] butanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9239 92.39%
Caco-2 - 0.7677 76.77%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.4384 43.84%
OATP2B1 inhibitior - 0.7120 71.20%
OATP1B1 inhibitior + 0.8239 82.39%
OATP1B3 inhibitior + 0.9175 91.75%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.7859 78.59%
BSEP inhibitior + 0.9509 95.09%
P-glycoprotein inhibitior + 0.7959 79.59%
P-glycoprotein substrate + 0.7803 78.03%
CYP3A4 substrate + 0.7052 70.52%
CYP2C9 substrate - 0.7901 79.01%
CYP2D6 substrate - 0.8046 80.46%
CYP3A4 inhibition + 0.5085 50.85%
CYP2C9 inhibition - 0.7098 70.98%
CYP2C19 inhibition - 0.6698 66.98%
CYP2D6 inhibition - 0.7946 79.46%
CYP1A2 inhibition - 0.8238 82.38%
CYP2C8 inhibition + 0.7709 77.09%
CYP inhibitory promiscuity - 0.6893 68.93%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5789 57.89%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9496 94.96%
Skin irritation - 0.7815 78.15%
Skin corrosion - 0.9266 92.66%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8358 83.58%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8764 87.64%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6393 63.93%
Acute Oral Toxicity (c) III 0.5537 55.37%
Estrogen receptor binding + 0.7448 74.48%
Androgen receptor binding + 0.7624 76.24%
Thyroid receptor binding + 0.6201 62.01%
Glucocorticoid receptor binding + 0.8027 80.27%
Aromatase binding + 0.7451 74.51%
PPAR gamma + 0.6289 62.89%
Honey bee toxicity - 0.7520 75.20%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9747 97.47%

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 98.93% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.49% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.90% 83.82%
CHEMBL2581 P07339 Cathepsin D 96.81% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.50% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.08% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.01% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.81% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 91.13% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.09% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.22% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.82% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.70% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.10% 91.24%
CHEMBL5028 O14672 ADAM10 84.08% 97.50%
CHEMBL4208 P20618 Proteasome component C5 83.79% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.68% 89.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.51% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 83.38% 90.17%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.27% 97.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.62% 93.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.99% 85.14%

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 24740287
LOTUS LTS0251165
wikiData Q105257648