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(1R,11S,12R,13R,14E,19S,21S)-10-[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-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 33dd371a-e461-49f5-865d-d5e05f5aa9ef
Taxonomy Alkaloids and derivatives > Strychnos alkaloids
IUPAC Name (1R,11S,12R,13R,14E,19S,21S)-10-[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol
SMILES (Canonical) CC=C1CN2CCC34C2CC1C5C3N(C=C(C5O)C6CC7C8=C(CCN7CC6=CC)C9=CC=CC=C9N8)C1=CC=CC=C41
SMILES (Isomeric) C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]5[C@@H]3N(C=C([C@H]5O)[C@@H]\6C[C@H]7C8=C(CCN7C/C6=C/C)C9=CC=CC=C9N8)C1=CC=CC=C41
InChI InChI=1S/C38H42N4O/c1-3-22-19-40-15-13-25-24-9-5-7-11-30(24)39-35(25)32(40)17-26(22)28-21-42-31-12-8-6-10-29(31)38-14-16-41-20-23(4-2)27(18-33(38)41)34(36(28)43)37(38)42/h3-12,21,26-27,32-34,36-37,39,43H,13-20H2,1-2H3/b22-3-,23-4-/t26-,27+,32+,33+,34+,36-,37+,38-/m1/s1
InChI Key PYNCAWTWBZEHSV-NMSHDATNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H42N4O
Molecular Weight 570.80 g/mol
Exact Mass 570.33586198 g/mol
Topological Polar Surface Area (TPSA) 45.70 Ų
XlogP 4.20
Atomic LogP (AlogP) 6.09
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,11S,12R,13R,14E,19S,21S)-10-[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-14-ethylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9845 98.45%
Caco-2 - 0.7339 73.39%
Blood Brain Barrier + 0.8129 81.29%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7119 71.19%
OATP2B1 inhibitior + 0.5748 57.48%
OATP1B1 inhibitior + 0.8487 84.87%
OATP1B3 inhibitior + 0.9353 93.53%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5500 55.00%
BSEP inhibitior + 0.9972 99.72%
P-glycoprotein inhibitior + 0.9046 90.46%
P-glycoprotein substrate + 0.6854 68.54%
CYP3A4 substrate + 0.7155 71.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4662 46.62%
CYP3A4 inhibition + 0.6282 62.82%
CYP2C9 inhibition - 0.7258 72.58%
CYP2C19 inhibition - 0.7317 73.17%
CYP2D6 inhibition - 0.5556 55.56%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition + 0.7240 72.40%
CYP inhibitory promiscuity + 0.6494 64.94%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6219 62.19%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9524 95.24%
Skin irritation - 0.7456 74.56%
Skin corrosion - 0.9218 92.18%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9099 90.99%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8379 83.79%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6219 62.19%
Acute Oral Toxicity (c) III 0.5053 50.53%
Estrogen receptor binding + 0.8590 85.90%
Androgen receptor binding + 0.7492 74.92%
Thyroid receptor binding + 0.5923 59.23%
Glucocorticoid receptor binding + 0.7344 73.44%
Aromatase binding + 0.5276 52.76%
PPAR gamma + 0.6927 69.27%
Honey bee toxicity - 0.7606 76.06%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9648 96.48%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.66% 96.09%
CHEMBL240 Q12809 HERG 97.45% 89.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.14% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.07% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.35% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.30% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.44% 93.40%
CHEMBL4302 P08183 P-glycoprotein 1 88.55% 92.98%
CHEMBL238 Q01959 Dopamine transporter 88.23% 95.88%
CHEMBL1914 P06276 Butyrylcholinesterase 87.89% 95.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.78% 100.00%
CHEMBL217 P14416 Dopamine D2 receptor 85.77% 95.62%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.02% 88.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.66% 89.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.06% 94.62%
CHEMBL2535 P11166 Glucose transporter 83.74% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.52% 95.89%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 81.58% 95.48%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.23% 91.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.76% 100.00%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.55% 90.71%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.12% 94.08%

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 ngouniensis

Cross-Links

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PubChem 163186546
LOTUS LTS0251284
wikiData Q105216657