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Elisabethamine

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 85442c5d-b6ed-479e-94d2-eff72fadc584
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Biflorane and serrulatane diterpenoids
IUPAC Name (5S,8R)-2,5-dimethyl-3-(methylamino)-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,4-diol
SMILES (Canonical) CC1CCC(C2=C(C(=C(C(=C12)O)NC)C)O)C(C)CCC=C(C)C
SMILES (Isomeric) C[C@H]1CC[C@@H](C2=C(C(=C(C(=C12)O)NC)C)O)[C@@H](C)CCC=C(C)C
InChI InChI=1S/C21H33NO2/c1-12(2)8-7-9-13(3)16-11-10-14(4)17-18(16)20(23)15(5)19(22-6)21(17)24/h8,13-14,16,22-24H,7,9-11H2,1-6H3/t13-,14-,16+/m0/s1
InChI Key KZZKJBOEEWEBSF-OFQRWUPVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C21H33NO2
Molecular Weight 331.50 g/mol
Exact Mass 331.251129295 g/mol
Topological Polar Surface Area (TPSA) 52.50 Ų
XlogP 6.40
Atomic LogP (AlogP) 5.81
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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(5S,8R)-2,5-dimethyl-3-(methylamino)-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,4-diol

2D Structure

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2D Structure of Elisabethamine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9762 97.62%
Caco-2 + 0.7579 75.79%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5271 52.71%
OATP2B1 inhibitior - 0.8581 85.81%
OATP1B1 inhibitior + 0.8311 83.11%
OATP1B3 inhibitior + 0.9374 93.74%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.5513 55.13%
P-glycoprotein inhibitior - 0.6230 62.30%
P-glycoprotein substrate + 0.5537 55.37%
CYP3A4 substrate + 0.5500 55.00%
CYP2C9 substrate + 0.6025 60.25%
CYP2D6 substrate + 0.5510 55.10%
CYP3A4 inhibition - 0.5468 54.68%
CYP2C9 inhibition - 0.5138 51.38%
CYP2C19 inhibition + 0.5797 57.97%
CYP2D6 inhibition - 0.7058 70.58%
CYP1A2 inhibition + 0.7289 72.89%
CYP2C8 inhibition - 0.9083 90.83%
CYP inhibitory promiscuity + 0.8969 89.69%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8311 83.11%
Carcinogenicity (trinary) Non-required 0.6066 60.66%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.8715 87.15%
Skin irritation - 0.7854 78.54%
Skin corrosion - 0.8940 89.40%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7169 71.69%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.6215 62.15%
skin sensitisation - 0.7481 74.81%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.9129 91.29%
Acute Oral Toxicity (c) III 0.6725 67.25%
Estrogen receptor binding - 0.5647 56.47%
Androgen receptor binding + 0.6169 61.69%
Thyroid receptor binding + 0.8153 81.53%
Glucocorticoid receptor binding + 0.7186 71.86%
Aromatase binding + 0.5360 53.60%
PPAR gamma + 0.6698 66.98%
Honey bee toxicity - 0.8800 88.00%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9952 99.52%

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
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 96.08% 95.58%
CHEMBL2581 P07339 Cathepsin D 95.80% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.27% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.91% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.83% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.52% 98.75%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 86.82% 95.34%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 86.71% 97.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.86% 93.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.93% 91.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.65% 96.47%
CHEMBL5203 P33316 dUTP pyrophosphatase 83.04% 99.18%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.43% 83.57%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.74% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.67% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.17% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.11% 90.08%

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.
There are no matching plants.

Cross-Links

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PubChem 10336831
LOTUS LTS0152430
wikiData Q105148518