PlantaeDB Logo
Login Sign-up

Manzamine 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

Top
Internal ID 43b40f50-9987-438f-a2a9-84c535e61925
Taxonomy Alkaloids and derivatives > Harmala alkaloids
IUPAC Name (1R,2R,8Z,12R,13S,21Z,26S,27R)-27-(9H-pyrido[3,4-b]indol-1-yl)-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,21-diene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H46N4O/c1-3-7-13-21-38-34-35(19-11-5-1)25-40-23-14-8-4-2-6-12-20-36(34)33(41-36)30(28(35)18-24-40)32-31-27(17-22-37-32)26-15-9-10-16-29(26)39-31/h1-2,5-6,9-10,15-17,22,28,30,33-34,38-39H,3-4,7-8,11-14,18-21,23-25H2/b5-1-,6-2-/t28-,30+,33-,34+,35-,36-/m0/s1
InChI Key VLWWSOADVQPMJO-ZOSDTVTQSA-N
Popularity 16 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H46N4O
Molecular Weight 550.80 g/mol
Exact Mass 550.36716210 g/mol
Topological Polar Surface Area (TPSA) 56.50 Ų
XlogP 6.40
Atomic LogP (AlogP) 7.26
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

Top
(1R,2R,8Z,12R,13S,21Z,26S,27R)-27-(9H-pyrido(3,4-b)indol-1-yl)-25-oxa-3,16-diazapentacyclo(11.11.3.112,16.01,26.02,12)octacosa-8,21-diene
(1R,2R,8Z,12R,13S,21Z,26S,27R)-27-(9H-pyrido[3,4-b]indol-1-yl)-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,21-diene
112663-92-0
RefChem:155730
CHEMBL507145

2D Structure

Top
2D Structure of Manzamine B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9905 99.05%
Caco-2 - 0.8070 80.70%
Blood Brain Barrier + 0.9129 91.29%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.5311 53.11%
OATP2B1 inhibitior - 0.8580 85.80%
OATP1B1 inhibitior + 0.8888 88.88%
OATP1B3 inhibitior + 0.9429 94.29%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.9812 98.12%
P-glycoprotein inhibitior + 0.8798 87.98%
P-glycoprotein substrate + 0.6711 67.11%
CYP3A4 substrate + 0.6950 69.50%
CYP2C9 substrate - 0.8038 80.38%
CYP2D6 substrate + 0.3716 37.16%
CYP3A4 inhibition + 0.5784 57.84%
CYP2C9 inhibition - 0.8282 82.82%
CYP2C19 inhibition - 0.7795 77.95%
CYP2D6 inhibition - 0.5648 56.48%
CYP1A2 inhibition - 0.6052 60.52%
CYP2C8 inhibition + 0.7608 76.08%
CYP inhibitory promiscuity - 0.5810 58.10%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6564 65.64%
Eye corrosion - 0.9817 98.17%
Eye irritation - 0.9647 96.47%
Skin irritation - 0.7311 73.11%
Skin corrosion - 0.8941 89.41%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8440 84.40%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8408 84.08%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7950 79.50%
Acute Oral Toxicity (c) III 0.5953 59.53%
Estrogen receptor binding + 0.7534 75.34%
Androgen receptor binding + 0.7710 77.10%
Thyroid receptor binding + 0.5805 58.05%
Glucocorticoid receptor binding - 0.5408 54.08%
Aromatase binding + 0.6407 64.07%
PPAR gamma + 0.6336 63.36%
Honey bee toxicity - 0.7721 77.21%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity - 0.5900 59.00%

Targets

Top

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
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.39% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.77% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.56% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.96% 97.09%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 91.72% 96.39%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.59% 88.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.58% 93.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.73% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.53% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.42% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.20% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.94% 94.00%
CHEMBL238 Q01959 Dopamine transporter 87.38% 95.88%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 87.34% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.79% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.29% 97.25%
CHEMBL325 Q13547 Histone deacetylase 1 85.44% 95.92%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.24% 95.83%
CHEMBL333 P08253 Matrix metalloproteinase-2 84.24% 96.31%
CHEMBL228 P31645 Serotonin transporter 84.08% 95.51%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.73% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 83.58% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.37% 92.62%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.59% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.57% 95.56%
CHEMBL1782 P14324 Farnesyl diphosphate synthase 82.37% 92.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.92% 92.94%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 81.77% 91.43%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 81.16% 87.50%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.97% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 80.81% 98.59%
CHEMBL2094121 P14867 GABA-A receptor; alpha-1/beta-3/gamma-2 80.41% 95.50%

Plants that contains it

Top
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

Top
PubChem 9937450
LOTUS LTS0249930
wikiData Q104389467