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(+)-Manzamine F

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 f10c782c-dedb-4cd5-8c5d-dac08fc87ce9
Taxonomy Alkaloids and derivatives > Harmala alkaloids
IUPAC Name (1R,2R,12R,13S,16Z)-13-hydroxy-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H44N4O3/c41-25-9-8-19-40-24(12-13-25)21-35-23-39-18-6-4-2-1-3-5-16-36(43,34(35)40)22-28(29(35)15-20-39)32-33-27(14-17-37-32)26-10-7-11-30(42)31(26)38-33/h1,3,7,10-11,14,17,22,24,29,34,38,42-43H,2,4-6,8-9,12-13,15-16,18-21,23H2/b3-1-/t24?,29-,34+,35-,36-/m0/s1
InChI Key KYLZDBBEWRTKTG-UNFYSDSNSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C36H44N4O3
Molecular Weight 580.80 g/mol
Exact Mass 580.34134128 g/mol
Topological Polar Surface Area (TPSA) 92.70 Ų
XlogP 4.10
Atomic LogP (AlogP) 5.96
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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hydroxy-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)[?]one
SCHEMBL11915474
(4AR,7S,7aR,15aR)-7-hydroxy-5-(8-hydroxy-9H-beta-carbolin-1-yl)-4,4a,7,7a,10,11,13,14,14a,15-decahydro-3H-7,2-oct[3]enoazocino[1',2':1,5]pyrrolo[2,3-i]isoquinolin-12(9H)-one

2D Structure

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2D Structure of (+)-Manzamine F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9908 99.08%
Caco-2 - 0.8570 85.70%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.8253 82.53%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8819 88.19%
OATP1B3 inhibitior + 0.9453 94.53%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9936 99.36%
P-glycoprotein inhibitior + 0.8533 85.33%
P-glycoprotein substrate + 0.7523 75.23%
CYP3A4 substrate + 0.7176 71.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7233 72.33%
CYP3A4 inhibition - 0.5922 59.22%
CYP2C9 inhibition - 0.7823 78.23%
CYP2C19 inhibition - 0.7739 77.39%
CYP2D6 inhibition - 0.6907 69.07%
CYP1A2 inhibition - 0.7322 73.22%
CYP2C8 inhibition + 0.7146 71.46%
CYP inhibitory promiscuity - 0.7841 78.41%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6068 60.68%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9462 94.62%
Skin irritation - 0.7426 74.26%
Skin corrosion - 0.9295 92.95%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5495 54.95%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8228 82.28%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8482 84.82%
Acute Oral Toxicity (c) III 0.5651 56.51%
Estrogen receptor binding + 0.7945 79.45%
Androgen receptor binding + 0.7812 78.12%
Thyroid receptor binding + 0.5338 53.38%
Glucocorticoid receptor binding + 0.6587 65.87%
Aromatase binding + 0.6105 61.05%
PPAR gamma + 0.6232 62.32%
Honey bee toxicity - 0.8104 81.04%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.7201 72.01%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.85% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 97.72% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.52% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.45% 93.99%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.31% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.95% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.92% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.63% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.26% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.15% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.01% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.56% 97.25%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 91.44% 96.69%
CHEMBL213 P08588 Beta-1 adrenergic receptor 90.56% 95.56%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 89.82% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.66% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.71% 94.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.67% 88.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.35% 93.40%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.33% 99.18%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.30% 93.04%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 88.18% 96.39%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.12% 95.89%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.09% 95.83%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.93% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.50% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.24% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.79% 100.00%
CHEMBL1978 P11511 Cytochrome P450 19A1 83.33% 91.76%
CHEMBL2535 P11166 Glucose transporter 82.27% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.18% 92.62%
CHEMBL3384 Q16512 Protein kinase N1 81.53% 80.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.07% 99.15%
CHEMBL1951 P21397 Monoamine oxidase A 80.71% 91.49%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 80.35% 96.47%

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 6474225
LOTUS LTS0102712
wikiData Q105147782