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(2S,3R,12bS)-3-ethenyl-11-[(2R)-1-methylpyrrolidin-2-yl]-2-[[(3S)-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-3-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-ol

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 4f7ecc09-16d7-4a69-a20a-b8e2550bbd7b
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
IUPAC Name (2S,3R,12bS)-3-ethenyl-11-[(2R)-1-methylpyrrolidin-2-yl]-2-[[(3S)-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-3-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-ol
SMILES (Canonical) CN1CCCC1C2=C(C=CC3=C2NC4=C3CCN5C4CC(C(C5)C=C)CC6CC7=C(CN6C)C8=CC=CC=C8N7)O
SMILES (Isomeric) CN1CCC[C@@H]1C2=C(C=CC3=C2NC4=C3CCN5[C@H]4C[C@@H]([C@H](C5)C=C)C[C@H]6CC7=C(CN6C)C8=CC=CC=C8N7)O
InChI InChI=1S/C35H43N5O/c1-4-21-19-40-15-13-26-25-11-12-32(41)33(30-10-7-14-38(30)2)35(25)37-34(26)31(40)17-22(21)16-23-18-29-27(20-39(23)3)24-8-5-6-9-28(24)36-29/h4-6,8-9,11-12,21-23,30-31,36-37,41H,1,7,10,13-20H2,2-3H3/t21-,22-,23-,30+,31-/m0/s1
InChI Key ZCBSLYDVSNAXCN-FCOHWGBESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H43N5O
Molecular Weight 549.70 g/mol
Exact Mass 549.34676101 g/mol
Topological Polar Surface Area (TPSA) 61.50 Ų
XlogP 5.40
Atomic LogP (AlogP) 6.29
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,12bS)-3-ethenyl-11-[(2R)-1-methylpyrrolidin-2-yl]-2-[[(3S)-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-3-yl]methyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-10-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9824 98.24%
Caco-2 - 0.7373 73.73%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5289 52.89%
OATP2B1 inhibitior - 0.7141 71.41%
OATP1B1 inhibitior + 0.8471 84.71%
OATP1B3 inhibitior + 0.9279 92.79%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9832 98.32%
P-glycoprotein inhibitior + 0.8561 85.61%
P-glycoprotein substrate + 0.7627 76.27%
CYP3A4 substrate + 0.7250 72.50%
CYP2C9 substrate + 0.5905 59.05%
CYP2D6 substrate + 0.5784 57.84%
CYP3A4 inhibition - 0.8016 80.16%
CYP2C9 inhibition - 0.8790 87.90%
CYP2C19 inhibition - 0.7459 74.59%
CYP2D6 inhibition - 0.5638 56.38%
CYP1A2 inhibition - 0.5560 55.60%
CYP2C8 inhibition + 0.6005 60.05%
CYP inhibitory promiscuity - 0.5505 55.05%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6889 68.89%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9472 94.72%
Skin irritation - 0.7297 72.97%
Skin corrosion - 0.9111 91.11%
Ames mutagenesis + 0.5263 52.63%
Human Ether-a-go-go-Related Gene inhibition + 0.9388 93.88%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8650 86.50%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.5890 58.90%
Acute Oral Toxicity (c) III 0.5436 54.36%
Estrogen receptor binding + 0.7467 74.67%
Androgen receptor binding + 0.7851 78.51%
Thyroid receptor binding + 0.5403 54.03%
Glucocorticoid receptor binding + 0.6648 66.48%
Aromatase binding + 0.6062 60.62%
PPAR gamma + 0.6523 65.23%
Honey bee toxicity - 0.7503 75.03%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9579 95.79%

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
CHEMBL240 Q12809 HERG 99.55% 89.76%
CHEMBL1951 P21397 Monoamine oxidase A 97.98% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.63% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.52% 95.56%
CHEMBL2581 P07339 Cathepsin D 97.43% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.21% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.38% 94.45%
CHEMBL217 P14416 Dopamine D2 receptor 94.66% 95.62%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 94.44% 91.79%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.72% 93.40%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.42% 97.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.32% 93.99%
CHEMBL1914 P06276 Butyrylcholinesterase 91.90% 95.00%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 89.42% 90.71%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.99% 88.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.84% 90.08%
CHEMBL1902 P62942 FK506-binding protein 1A 86.14% 97.05%
CHEMBL321 P14780 Matrix metalloproteinase 9 85.83% 92.12%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.79% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.72% 89.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.49% 91.71%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 84.03% 89.62%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.42% 93.03%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.85% 97.50%
CHEMBL2535 P11166 Glucose transporter 82.42% 98.75%
CHEMBL1978 P11511 Cytochrome P450 19A1 82.15% 91.76%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 81.10% 96.42%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.52% 93.56%

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.
Strychnos usambarensis

Cross-Links

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PubChem 6917901
NPASS NPC14435