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Ecliptalbine

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 80746fb6-89fb-47f3-9829-74095e732266
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
IUPAC Name 2-[(1R)-1-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpyridin-3-ol
SMILES (Canonical) CC1=CC(=C(N=C1)C(C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)O
SMILES (Isomeric) CC1=CC(=C(N=C1)[C@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O
InChI InChI=1S/C27H39NO2/c1-16-13-24(30)25(28-15-16)17(2)21-7-8-22-20-6-5-18-14-19(29)9-11-26(18,3)23(20)10-12-27(21,22)4/h5,13,15,17,19-23,29-30H,6-12,14H2,1-4H3/t17-,19+,20+,21-,22+,23+,26+,27-/m1/s1
InChI Key RODDEOSIMRCKKR-QWMOJLDXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H39NO2
Molecular Weight 409.60 g/mol
Exact Mass 409.298079487 g/mol
Topological Polar Surface Area (TPSA) 53.40 Ų
XlogP 6.10
Atomic LogP (AlogP) 6.14
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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CHEMBL457812

2D Structure

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2D Structure of Ecliptalbine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.5138 51.38%
Blood Brain Barrier + 0.5379 53.79%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5696 56.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9335 93.35%
OATP1B3 inhibitior + 0.9571 95.71%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9262 92.62%
P-glycoprotein inhibitior + 0.6013 60.13%
P-glycoprotein substrate + 0.6383 63.83%
CYP3A4 substrate + 0.7258 72.58%
CYP2C9 substrate - 0.8051 80.51%
CYP2D6 substrate - 0.6653 66.53%
CYP3A4 inhibition - 0.7186 71.86%
CYP2C9 inhibition - 0.8330 83.30%
CYP2C19 inhibition - 0.6358 63.58%
CYP2D6 inhibition - 0.8838 88.38%
CYP1A2 inhibition + 0.6527 65.27%
CYP2C8 inhibition + 0.6635 66.35%
CYP inhibitory promiscuity + 0.5700 57.00%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5475 54.75%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9842 98.42%
Skin irritation - 0.7037 70.37%
Skin corrosion - 0.9350 93.50%
Ames mutagenesis - 0.8344 83.44%
Human Ether-a-go-go-Related Gene inhibition + 0.8308 83.08%
Micronuclear - 0.8000 80.00%
Hepatotoxicity + 0.6259 62.59%
skin sensitisation - 0.7344 73.44%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8963 89.63%
Acute Oral Toxicity (c) III 0.5304 53.04%
Estrogen receptor binding + 0.8753 87.53%
Androgen receptor binding + 0.7774 77.74%
Thyroid receptor binding + 0.7743 77.43%
Glucocorticoid receptor binding + 0.7998 79.98%
Aromatase binding + 0.6820 68.20%
PPAR gamma + 0.6026 60.26%
Honey bee toxicity - 0.7808 78.08%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.8977 89.77%

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 96.54% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.67% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 94.64% 94.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.54% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.26% 90.71%
CHEMBL2243 O00519 Anandamide amidohydrolase 93.20% 97.53%
CHEMBL204 P00734 Thrombin 91.84% 96.01%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.07% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.83% 91.03%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.96% 93.40%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.28% 89.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.13% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.39% 100.00%
CHEMBL2581 P07339 Cathepsin D 87.25% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.55% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.03% 95.56%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 85.98% 97.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.96% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.33% 97.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.24% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.60% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.35% 93.56%
CHEMBL2535 P11166 Glucose transporter 83.23% 98.75%
CHEMBL226 P30542 Adenosine A1 receptor 83.13% 95.93%
CHEMBL290 Q13370 Phosphodiesterase 3B 82.65% 94.00%
CHEMBL4208 P20618 Proteasome component C5 81.92% 90.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.76% 93.99%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 80.91% 92.68%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.71% 89.05%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.67% 90.71%
CHEMBL4581 P52732 Kinesin-like protein 1 80.46% 93.18%

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.
Eclipta prostrata

Cross-Links

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PubChem 10692897
LOTUS LTS0016493
wikiData Q105242116