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(+)-Isomalbrancheamide B

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 44a51984-bb64-4ee1-892c-506eef27031b
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines
IUPAC Name (1S,13S,15S)-6-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraen-22-one
SMILES (Canonical) CC1(C2CC34CCCN3CC2(CC5=C1NC6=C5C=C(C=C6)Cl)NC4=O)C
SMILES (Isomeric) CC1([C@@H]2C[C@]34CCCN3C[C@@]2(CC5=C1NC6=C5C=C(C=C6)Cl)NC4=O)C
InChI InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-8-12(22)4-5-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1
InChI Key OLTNNHBFPVARTE-DQLDELGASA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C21H24ClN3O
Molecular Weight 369.90 g/mol
Exact Mass 369.1607901 g/mol
Topological Polar Surface Area (TPSA) 48.10 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.38
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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(5as,12as,13as)-8-Chloro-12,12-Dimethyl-2,3,11,12,12a,13-Hexahydro-1h,5h,6h-5a,13a-(Epiminomethano)indolizino[7,6-B]carbazol-14-One
isomalbrancheamide B
CHEMBL454912
IM7

2D Structure

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2D Structure of (+)-Isomalbrancheamide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9933 99.33%
Caco-2 - 0.6048 60.48%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.6905 69.05%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8621 86.21%
OATP1B3 inhibitior + 0.9434 94.34%
MATE1 inhibitior - 0.6879 68.79%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8112 81.12%
P-glycoprotein inhibitior - 0.6251 62.51%
P-glycoprotein substrate + 0.5491 54.91%
CYP3A4 substrate + 0.6808 68.08%
CYP2C9 substrate - 0.8097 80.97%
CYP2D6 substrate - 0.6817 68.17%
CYP3A4 inhibition + 0.5931 59.31%
CYP2C9 inhibition - 0.5843 58.43%
CYP2C19 inhibition + 0.5462 54.62%
CYP2D6 inhibition + 0.5752 57.52%
CYP1A2 inhibition - 0.5412 54.12%
CYP2C8 inhibition - 0.6469 64.69%
CYP inhibitory promiscuity + 0.6534 65.34%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6733 67.33%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9965 99.65%
Skin irritation - 0.7509 75.09%
Skin corrosion - 0.9210 92.10%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9398 93.98%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8422 84.22%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.6523 65.23%
Acute Oral Toxicity (c) III 0.5350 53.50%
Estrogen receptor binding + 0.7820 78.20%
Androgen receptor binding + 0.7251 72.51%
Thyroid receptor binding + 0.6976 69.76%
Glucocorticoid receptor binding + 0.5602 56.02%
Aromatase binding + 0.7886 78.86%
PPAR gamma + 0.6531 65.31%
Honey bee toxicity - 0.7925 79.25%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6247 62.47%
Fish aquatic toxicity + 0.8952 89.52%

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 99.57% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.39% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 96.98% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.51% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.36% 98.95%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 94.19% 90.71%
CHEMBL284 P27487 Dipeptidyl peptidase IV 92.65% 95.69%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 92.34% 90.24%
CHEMBL1937 Q92769 Histone deacetylase 2 92.17% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.04% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.40% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.38% 96.09%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 90.41% 96.00%
CHEMBL255 P29275 Adenosine A2b receptor 90.06% 98.59%
CHEMBL240 Q12809 HERG 88.75% 89.76%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.88% 93.04%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.77% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.47% 96.77%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.37% 86.92%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 85.99% 92.50%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 85.05% 98.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.98% 95.89%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.17% 97.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.74% 92.94%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.11% 89.62%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.83% 93.03%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.66% 93.99%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.60% 85.00%
CHEMBL222 P23975 Norepinephrine transporter 81.57% 96.06%
CHEMBL220 P22303 Acetylcholinesterase 81.54% 94.45%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.18% 94.78%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.98% 88.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.86% 95.56%
CHEMBL4208 P20618 Proteasome component C5 80.58% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.45% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.23% 89.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.18% 91.71%

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 44562633
LOTUS LTS0169100
wikiData Q76614140