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Emindole PA

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 4a7689ed-58a0-430f-b346-bec90559240f
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 2-[(3S,4aS,8S,10aR,10bS)-7,7,10b-trimethyl-8-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,4a,5,8,9,10,10a-octahydro-1H-benzo[f]chromen-3-yl]propan-2-ol
SMILES (Canonical) CC1(C(CCC2C1=CCC3C2(CCC(O3)C(C)(C)O)C)CC4=C(NC5=CC=CC=C54)C(C)(C)C=C)C
SMILES (Isomeric) C[C@@]12CC[C@H](O[C@H]1CC=C3[C@H]2CC[C@H](C3(C)C)CC4=C(NC5=CC=CC=C54)C(C)(C)C=C)C(C)(C)O
InChI InChI=1S/C33H47NO2/c1-9-30(2,3)29-23(22-12-10-11-13-26(22)34-29)20-21-14-15-25-24(31(21,4)5)16-17-28-33(25,8)19-18-27(36-28)32(6,7)35/h9-13,16,21,25,27-28,34-35H,1,14-15,17-20H2,2-8H3/t21-,25+,27-,28-,33-/m0/s1
InChI Key JVKLVZYMLNTAKF-KNGWZUEQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H47NO2
Molecular Weight 489.70 g/mol
Exact Mass 489.360679742 g/mol
Topological Polar Surface Area (TPSA) 45.20 Ų
XlogP 8.10
Atomic LogP (AlogP) 7.88
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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2-((3S,4aS,8S,10aR,10bS)-7,7,10b-trimethyl-8-((2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl)methyl)-2,3,4a,5,8,9,10,10a-octahydro-1H-benzo(f)chromen-3-yl)propan-2-ol
2-[(3S,4aS,8S,10aR,10bS)-7,7,10b-trimethyl-8-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,4a,5,8,9,10,10a-octahydro-1H-benzo[f]chromen-3-yl]propan-2-ol
RefChem:136687
158371-92-7
CHEBI:213732
2-[(3S,4aS,8S,10aR,10bS)-7,7,10b-trimethyl-8-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,4a,5,8,9,10,10a-octahydro-1H-benzo[]chromen-3-yl]propan-2-ol

2D Structure

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2D Structure of Emindole PA

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9902 99.02%
Caco-2 - 0.6444 64.44%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.4604 46.04%
OATP2B1 inhibitior - 0.8503 85.03%
OATP1B1 inhibitior + 0.8100 81.00%
OATP1B3 inhibitior + 0.9164 91.64%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9932 99.32%
P-glycoprotein inhibitior + 0.8324 83.24%
P-glycoprotein substrate + 0.5387 53.87%
CYP3A4 substrate + 0.7059 70.59%
CYP2C9 substrate - 0.5865 58.65%
CYP2D6 substrate - 0.7273 72.73%
CYP3A4 inhibition - 0.6321 63.21%
CYP2C9 inhibition - 0.7243 72.43%
CYP2C19 inhibition - 0.6104 61.04%
CYP2D6 inhibition - 0.8354 83.54%
CYP1A2 inhibition + 0.6829 68.29%
CYP2C8 inhibition + 0.7729 77.29%
CYP inhibitory promiscuity + 0.8128 81.28%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6079 60.79%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9426 94.26%
Skin irritation - 0.7433 74.33%
Skin corrosion - 0.9236 92.36%
Ames mutagenesis - 0.6054 60.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8490 84.90%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.5760 57.60%
skin sensitisation - 0.7549 75.49%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.9191 91.91%
Acute Oral Toxicity (c) III 0.6036 60.36%
Estrogen receptor binding + 0.8074 80.74%
Androgen receptor binding + 0.6359 63.59%
Thyroid receptor binding + 0.7783 77.83%
Glucocorticoid receptor binding + 0.8219 82.19%
Aromatase binding + 0.8034 80.34%
PPAR gamma + 0.6481 64.81%
Honey bee toxicity - 0.8187 81.87%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9863 98.63%

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 99.62% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.96% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.27% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.09% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 92.31% 94.75%
CHEMBL2581 P07339 Cathepsin D 91.68% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.43% 97.09%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.28% 88.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.99% 96.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.11% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 89.07% 94.73%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 88.66% 85.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.03% 89.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.62% 93.99%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.60% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.18% 86.33%
CHEMBL5028 O14672 ADAM10 85.58% 97.50%
CHEMBL3524 P56524 Histone deacetylase 4 85.14% 92.97%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.77% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.60% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.06% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.29% 90.08%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.06% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.01% 99.23%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.52% 96.61%
CHEMBL4530 P00488 Coagulation factor XIII 80.04% 96.00%

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 11554938
LOTUS LTS0256875
wikiData Q77495995