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(-)-Spiromalbramide

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 967962d7-6fc5-4f95-a4f7-800896b21a9e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides
IUPAC Name (1'S,3R,7'S,9'S)-5,6-dichloro-10',10'-dimethylspiro[1H-indole-3,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-2,14'-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H23Cl2N3O2/c1-18(2)15-8-20-4-3-5-26(20)10-19(15,25-16(20)27)9-21(18)11-6-12(22)13(23)7-14(11)24-17(21)28/h6-7,15H,3-5,8-10H2,1-2H3,(H,24,28)(H,25,27)/t15-,19+,20-,21+/m0/s1
InChI Key GOAWOFRXKDBTDF-PSMQTCRGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C21H23Cl2N3O2
Molecular Weight 420.30 g/mol
Exact Mass 419.1167324 g/mol
Topological Polar Surface Area (TPSA) 61.40 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.34
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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(1'S,3R,7'S,9'S)-5,6-dichloro-10',10'-dimethylspiro[1H-indole-3,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-2,14'-dione
(1'S,3R,7'S,9'S)-5,6-dichloro-10',10'-dimethylspiro(1H-indole-3,11'-3,13-diazatetracyclo(5.5.2.01,9.03,7)tetradecane)-2,14'-dione
RefChem:67960
CHEBI:226706

2D Structure

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2D Structure of (-)-Spiromalbramide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9893 98.93%
Caco-2 - 0.6537 65.37%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Lysosomes 0.5809 58.09%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9157 91.57%
OATP1B3 inhibitior + 0.9409 94.09%
MATE1 inhibitior - 0.8209 82.09%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.4747 47.47%
P-glycoprotein inhibitior - 0.6398 63.98%
P-glycoprotein substrate - 0.5675 56.75%
CYP3A4 substrate + 0.6604 66.04%
CYP2C9 substrate - 0.8071 80.71%
CYP2D6 substrate + 0.3657 36.57%
CYP3A4 inhibition - 0.5078 50.78%
CYP2C9 inhibition - 0.5573 55.73%
CYP2C19 inhibition + 0.6068 60.68%
CYP2D6 inhibition + 0.5874 58.74%
CYP1A2 inhibition - 0.7687 76.87%
CYP2C8 inhibition - 0.7758 77.58%
CYP inhibitory promiscuity + 0.5511 55.11%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.5964 59.64%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9955 99.55%
Skin irritation - 0.7583 75.83%
Skin corrosion - 0.9159 91.59%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8508 85.08%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8463 84.63%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7242 72.42%
Acute Oral Toxicity (c) III 0.5393 53.93%
Estrogen receptor binding + 0.7766 77.66%
Androgen receptor binding + 0.7504 75.04%
Thyroid receptor binding + 0.6807 68.07%
Glucocorticoid receptor binding + 0.6791 67.91%
Aromatase binding + 0.8652 86.52%
PPAR gamma + 0.6478 64.78%
Honey bee toxicity - 0.8239 82.39%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.9532 95.32%

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 97.38% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.89% 97.25%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.58% 93.40%
CHEMBL2581 P07339 Cathepsin D 94.39% 98.95%
CHEMBL238 Q01959 Dopamine transporter 94.11% 95.88%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.45% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.14% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.08% 96.77%
CHEMBL284 P27487 Dipeptidyl peptidase IV 90.93% 95.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.81% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.60% 82.69%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 89.23% 90.24%
CHEMBL1937 Q92769 Histone deacetylase 2 88.98% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.92% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.22% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.32% 93.03%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.19% 91.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.03% 90.71%
CHEMBL4208 P20618 Proteasome component C5 86.47% 90.00%
CHEMBL222 P23975 Norepinephrine transporter 85.03% 96.06%
CHEMBL3012 Q13946 Phosphodiesterase 7A 84.61% 99.29%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 83.46% 95.34%
CHEMBL3384 Q16512 Protein kinase N1 83.16% 80.71%
CHEMBL228 P31645 Serotonin transporter 83.16% 95.51%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.19% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.14% 94.00%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 81.91% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.77% 95.89%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.45% 94.78%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.18% 86.00%

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 53468724
LOTUS LTS0011625
wikiData Q77512330