Ebelin lactone

Details

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Internal ID 14aedc5f-e1b4-461c-9a54-f537da7b2f63
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name (1S,2R,4aR,4bR,7S,8aR,10aR)-2-[(1E,3E)-2,6-dimethylhepta-1,3,5-trienyl]-7-hydroxy-4b,8,8,10a-tetramethylspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one
SMILES (Canonical) CC(=CC=CC(=CC1CCC2C3(CCC(C(C3CCC2(C14CC(=O)OC4)C)(C)C)O)C)C)C
SMILES (Isomeric) CC(=C/C=C/C(=C/[C@H]1CC[C@@H]2[C@]3(CC[C@@H](C([C@@H]3CC[C@]2([C@]14CC(=O)OC4)C)(C)C)O)C)/C)C
InChI InChI=1S/C30H46O3/c1-20(2)9-8-10-21(3)17-22-11-12-24-28(6)15-14-25(31)27(4,5)23(28)13-16-29(24,7)30(22)18-26(32)33-19-30/h8-10,17,22-25,31H,11-16,18-19H2,1-7H3/b10-8+,21-17+/t22-,23+,24-,25+,28+,29-,30+/m1/s1
InChI Key TUWRBFMVJOJFCL-SZGKVTBMSA-N
Popularity 13 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O3
Molecular Weight 454.70 g/mol
Exact Mass 454.34469533 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 8.20
Atomic LogP (AlogP) 7.02
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ebelin lactone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9967 99.67%
Caco-2 + 0.4878 48.78%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8425 84.25%
OATP2B1 inhibitior - 0.8609 86.09%
OATP1B1 inhibitior + 0.8596 85.96%
OATP1B3 inhibitior + 0.9563 95.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior + 0.9856 98.56%
P-glycoprotein inhibitior + 0.7284 72.84%
P-glycoprotein substrate - 0.6970 69.70%
CYP3A4 substrate + 0.6993 69.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8639 86.39%
CYP3A4 inhibition - 0.6521 65.21%
CYP2C9 inhibition - 0.7955 79.55%
CYP2C19 inhibition - 0.7632 76.32%
CYP2D6 inhibition - 0.9265 92.65%
CYP1A2 inhibition - 0.8434 84.34%
CYP2C8 inhibition - 0.6369 63.69%
CYP inhibitory promiscuity - 0.8715 87.15%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5567 55.67%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9520 95.20%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9444 94.44%
Ames mutagenesis - 0.6870 68.70%
Human Ether-a-go-go-Related Gene inhibition + 0.8333 83.33%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6675 66.75%
skin sensitisation - 0.7314 73.14%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.5819 58.19%
Acute Oral Toxicity (c) III 0.5877 58.77%
Estrogen receptor binding + 0.8608 86.08%
Androgen receptor binding + 0.5597 55.97%
Thyroid receptor binding + 0.6833 68.33%
Glucocorticoid receptor binding + 0.7441 74.41%
Aromatase binding + 0.8583 85.83%
PPAR gamma + 0.6384 63.84%
Honey bee toxicity - 0.6809 68.09%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9903 99.03%

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 94.80% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.35% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 91.10% 94.75%
CHEMBL2581 P07339 Cathepsin D 90.64% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.58% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.52% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.65% 96.77%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 85.01% 80.96%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.26% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.54% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.46% 95.89%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 83.07% 85.30%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.54% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.02% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.99% 86.33%

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.
Colubrina asiatica
Sarcomphalus joazeiro

Cross-Links

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PubChem 15559069
LOTUS LTS0208473
wikiData Q104395271