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Dawenol

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 35c6d4a2-81ce-41d8-9350-6e129eab98c1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
IUPAC Name [(5E,8E,10E,12E,14E,16E,18Z)-4-hydroxy-3,5,7,9,13,17-hexamethylicosa-5,8,10,12,14,16,18-heptaen-2-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H42O3/c1-10-13-20(2)14-11-15-21(3)16-12-17-22(4)18-23(5)19-24(6)28(30)25(7)26(8)31-27(9)29/h10-19,23,25-26,28,30H,1-9H3/b13-10-,15-11+,17-12+,20-14+,21-16+,22-18+,24-19+
InChI Key NJOUGKMJLWWKLH-XLWWUSDISA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C28H42O3
Molecular Weight 426.60 g/mol
Exact Mass 426.31339520 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 8.50
Atomic LogP (AlogP) 7.04
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Dawenol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9886 98.86%
Caco-2 - 0.5410 54.10%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7711 77.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8766 87.66%
OATP1B3 inhibitior + 0.9623 96.23%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9745 97.45%
P-glycoprotein inhibitior + 0.7435 74.35%
P-glycoprotein substrate - 0.7567 75.67%
CYP3A4 substrate + 0.5685 56.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8890 88.90%
CYP3A4 inhibition - 0.9074 90.74%
CYP2C9 inhibition - 0.9310 93.10%
CYP2C19 inhibition - 0.9014 90.14%
CYP2D6 inhibition - 0.9537 95.37%
CYP1A2 inhibition - 0.9493 94.93%
CYP2C8 inhibition - 0.8149 81.49%
CYP inhibitory promiscuity - 0.8252 82.52%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) + 0.6636 66.36%
Carcinogenicity (trinary) Non-required 0.6129 61.29%
Eye corrosion + 0.8165 81.65%
Eye irritation - 0.9490 94.90%
Skin irritation + 0.7090 70.90%
Skin corrosion - 0.7529 75.29%
Ames mutagenesis - 0.5754 57.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7779 77.79%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.5868 58.68%
skin sensitisation + 0.6192 61.92%
Respiratory toxicity - 0.6667 66.67%
Reproductive toxicity - 0.9111 91.11%
Mitochondrial toxicity - 0.8500 85.00%
Nephrotoxicity + 0.7500 75.00%
Acute Oral Toxicity (c) III 0.7956 79.56%
Estrogen receptor binding + 0.8193 81.93%
Androgen receptor binding - 0.6937 69.37%
Thyroid receptor binding + 0.6757 67.57%
Glucocorticoid receptor binding + 0.6288 62.88%
Aromatase binding + 0.6300 63.00%
PPAR gamma + 0.5833 58.33%
Honey bee toxicity - 0.7463 74.63%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.7280 72.80%

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
CHEMBL4040 P28482 MAP kinase ERK2 97.49% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.00% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.64% 94.45%
CHEMBL2581 P07339 Cathepsin D 88.71% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.00% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.60% 97.21%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.29% 85.14%

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 11177809
LOTUS LTS0191369
wikiData Q77571756