PlantaeDB Logo
Login Sign-up

Emindole SC

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

Top
Internal ID edae77e0-4214-4868-9482-f771c0530804
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name [(1S,12R,14R,15R,16S,17S,20S)-14-hydroxy-1,16,20-trimethyl-16-(4-methylpent-3-enyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H41NO3/c1-18(2)10-9-14-28(4)25(34-19(3)32)13-15-29(5)26(28)24(33)17-20-16-22-21-11-7-8-12-23(21)31-27(22)30(20,29)6/h7-8,10-12,20,24-26,31,33H,9,13-17H2,1-6H3/t20-,24-,25+,26+,28-,29+,30-/m1/s1
InChI Key HITQLOOAHMTOMZ-POENEODOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H41NO3
Molecular Weight 463.70 g/mol
Exact Mass 463.30864417 g/mol
Topological Polar Surface Area (TPSA) 62.30 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.46
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

Top
[(1S,12R,14R,15R,16S,17S,20S)-14-hydroxy-1,16,20-trimethyl-16-(4-methylpent-3-enyl)-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraen-17-yl] acetate
((1S,12R,14R,15R,16S,17S,20S)-14-hydroxy-1,16,20-trimethyl-16-(4-methylpent-3-enyl)-3-azapentacyclo(10.8.0.02,10.04,9.015,20)icosa-2(10),4,6,8-tetraen-17-yl) acetate
(1S,12R,14R,15R,16S,17S,20S)-14-Hydroxy-1,16,20-trimethyl-16-(4-methylpent-3-en-1-yl)-3-azapentacyclo(10.8.0.0,.0,.0,)icosa-2(10),4,6,8-tetraen-17-yl acetic acid
(1S,12R,14R,15R,16S,17S,20S)-14-Hydroxy-1,16,20-trimethyl-16-(4-methylpent-3-en-1-yl)-3-azapentacyclo[10.8.0.0,.0,.0,]icosa-2(10),4,6,8-tetraen-17-yl acetic acid
RefChem:136691
CHEBI:206575

2D Structure

Top
2D Structure of Emindole SC

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.5171 51.71%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7058 70.58%
OATP2B1 inhibitior - 0.8547 85.47%
OATP1B1 inhibitior + 0.7797 77.97%
OATP1B3 inhibitior + 0.9059 90.59%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.7603 76.03%
P-glycoprotein substrate - 0.5203 52.03%
CYP3A4 substrate + 0.7263 72.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8088 80.88%
CYP3A4 inhibition + 0.7527 75.27%
CYP2C9 inhibition - 0.6470 64.70%
CYP2C19 inhibition + 0.5576 55.76%
CYP2D6 inhibition - 0.8463 84.63%
CYP1A2 inhibition + 0.7416 74.16%
CYP2C8 inhibition + 0.6442 64.42%
CYP inhibitory promiscuity + 0.8542 85.42%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5877 58.77%
Eye corrosion - 0.9945 99.45%
Eye irritation - 0.9348 93.48%
Skin irritation - 0.7167 71.67%
Skin corrosion - 0.9448 94.48%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8672 86.72%
Micronuclear - 0.5900 59.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8141 81.41%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.5538 55.38%
Acute Oral Toxicity (c) III 0.5682 56.82%
Estrogen receptor binding + 0.8541 85.41%
Androgen receptor binding + 0.7145 71.45%
Thyroid receptor binding + 0.6837 68.37%
Glucocorticoid receptor binding + 0.8125 81.25%
Aromatase binding + 0.7814 78.14%
PPAR gamma + 0.6458 64.58%
Honey bee toxicity - 0.7328 73.28%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9961 99.61%

Targets

Top

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 99.37% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.59% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.10% 96.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 96.13% 94.62%
CHEMBL1914 P06276 Butyrylcholinesterase 94.63% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.62% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.45% 98.95%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 92.36% 94.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.04% 97.09%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 91.20% 94.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.56% 85.14%
CHEMBL255 P29275 Adenosine A2b receptor 89.05% 98.59%
CHEMBL221 P23219 Cyclooxygenase-1 87.49% 90.17%
CHEMBL5028 O14672 ADAM10 85.89% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.54% 89.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.69% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.22% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.89% 95.89%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.39% 88.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.32% 100.00%

Plants that contains it

Top
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

Top
PubChem 139588061
LOTUS LTS0242442
wikiData Q105029022