Adenanthin E

Details

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Internal ID 57b9c663-f579-4d1d-9f7d-27ab797da2be
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name [(1S,2S,4R,6S,8S,9R,10S,11S,13S,15R)-6-acetyloxy-8,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILES (Canonical) CC(=O)OC1CC2C(C(CC(C2(C3C14CC(CC3O)C(=C)C4O)C)O)OC(=O)C)(C)C
SMILES (Isomeric) CC(=O)O[C@H]1C[C@H]2[C@@]([C@H](C[C@@H](C2(C)C)OC(=O)C)O)([C@H]3[C@]14C[C@@H](C[C@@H]3O)C(=C)[C@H]4O)C
InChI InChI=1S/C24H36O7/c1-11-14-7-15(27)20-23(6)16(22(4,5)18(9-17(23)28)30-12(2)25)8-19(31-13(3)26)24(20,10-14)21(11)29/h14-21,27-29H,1,7-10H2,2-6H3/t14-,15+,16-,17+,18+,19+,20+,21-,23+,24+/m1/s1
InChI Key RAIAYDWFSUQOBH-KNGCFTRFSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C24H36O7
Molecular Weight 436.50 g/mol
Exact Mass 436.24610348 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.97
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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CHEMBL466139

2D Structure

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2D Structure of Adenanthin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9906 99.06%
Caco-2 - 0.7314 73.14%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7851 78.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8653 86.53%
OATP1B3 inhibitior - 0.3055 30.55%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.6249 62.49%
P-glycoprotein inhibitior - 0.5878 58.78%
P-glycoprotein substrate - 0.6528 65.28%
CYP3A4 substrate + 0.6551 65.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8407 84.07%
CYP3A4 inhibition - 0.7436 74.36%
CYP2C9 inhibition - 0.7990 79.90%
CYP2C19 inhibition - 0.8000 80.00%
CYP2D6 inhibition - 0.9474 94.74%
CYP1A2 inhibition - 0.8405 84.05%
CYP2C8 inhibition - 0.7205 72.05%
CYP inhibitory promiscuity - 0.9190 91.90%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9613 96.13%
Carcinogenicity (trinary) Non-required 0.6182 61.82%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8957 89.57%
Skin irritation - 0.5182 51.82%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.7364 73.64%
Human Ether-a-go-go-Related Gene inhibition - 0.5882 58.82%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.6468 64.68%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.6846 68.46%
Acute Oral Toxicity (c) I 0.5018 50.18%
Estrogen receptor binding + 0.7608 76.08%
Androgen receptor binding + 0.6246 62.46%
Thyroid receptor binding + 0.5180 51.80%
Glucocorticoid receptor binding + 0.6703 67.03%
Aromatase binding + 0.7381 73.81%
PPAR gamma + 0.5920 59.20%
Honey bee toxicity - 0.5648 56.48%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5045 50.45%
Fish aquatic toxicity + 1.0000 100.00%

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 95.12% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.35% 91.11%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.21% 97.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.87% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.35% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 86.96% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.62% 97.09%
CHEMBL2581 P07339 Cathepsin D 84.11% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.91% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.79% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.46% 89.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.39% 82.69%

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.
Isodon adenanthus
Isodon nervosus

Cross-Links

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PubChem 10982976
NPASS NPC123252
LOTUS LTS0101435
wikiData Q104401378