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Manzamine D

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 c4897da6-6c80-43ea-ac75-db372443cc63
Taxonomy Alkaloids and derivatives > Harmala alkaloids
IUPAC Name (1S,2R,4R,5Z,12R,13S,16Z)-25-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H48N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-15,24,26,30,32,34,37-38,41H,2-3,5-6,10-12,16-23,25H2/b4-1-,13-7-/t26-,30-,32?,34+,35-,36-/m0/s1
InChI Key XKUVHUCZHJQMJW-VHSSNGTLSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48N4O
Molecular Weight 552.80 g/mol
Exact Mass 552.38281217 g/mol
Topological Polar Surface Area (TPSA) 54.50 Ų
XlogP 4.90
Atomic LogP (AlogP) 6.04
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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116477-23-7
CHEMBL592631

2D Structure

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2D Structure of Manzamine D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9870 98.70%
Caco-2 - 0.8182 81.82%
Blood Brain Barrier + 0.8507 85.07%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6685 66.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8461 84.61%
OATP1B3 inhibitior + 0.9452 94.52%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.9940 99.40%
P-glycoprotein inhibitior + 0.8423 84.23%
P-glycoprotein substrate + 0.6873 68.73%
CYP3A4 substrate + 0.7101 71.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4213 42.13%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.7999 79.99%
CYP2C19 inhibition - 0.7990 79.90%
CYP2D6 inhibition - 0.5069 50.69%
CYP1A2 inhibition - 0.6164 61.64%
CYP2C8 inhibition + 0.6619 66.19%
CYP inhibitory promiscuity - 0.6849 68.49%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6638 66.38%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9634 96.34%
Skin irritation - 0.7113 71.13%
Skin corrosion - 0.8988 89.88%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8944 89.44%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.5340 53.40%
skin sensitisation - 0.8235 82.35%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7392 73.92%
Acute Oral Toxicity (c) III 0.5674 56.74%
Estrogen receptor binding + 0.8480 84.80%
Androgen receptor binding + 0.7286 72.86%
Thyroid receptor binding + 0.5530 55.30%
Glucocorticoid receptor binding + 0.5966 59.66%
Aromatase binding + 0.5941 59.41%
PPAR gamma + 0.6762 67.62%
Honey bee toxicity - 0.8004 80.04%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity - 0.5680 56.80%

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 98.80% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.66% 97.25%
CHEMBL240 Q12809 HERG 94.19% 89.76%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.71% 97.09%
CHEMBL3310 Q96DB2 Histone deacetylase 11 92.61% 88.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.99% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.92% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.79% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.61% 93.03%
CHEMBL4208 P20618 Proteasome component C5 89.17% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.00% 95.56%
CHEMBL2581 P07339 Cathepsin D 88.34% 98.95%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.11% 94.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.69% 93.04%
CHEMBL5646 Q6L5J4 FML2_HUMAN 85.84% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.73% 94.08%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 85.53% 90.71%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.36% 96.39%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.09% 82.69%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.08% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.07% 97.64%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.54% 95.56%
CHEMBL238 Q01959 Dopamine transporter 82.88% 95.88%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.71% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.59% 89.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.49% 91.71%
CHEMBL5028 O14672 ADAM10 81.48% 97.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.20% 95.83%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.81% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.58% 99.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.49% 94.62%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.41% 95.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.18% 100.00%

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 6450527
LOTUS LTS0242518
wikiData Q104399154