PlantaeDB Logo
Login Sign-up

Atticin

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

Top
Internal ID b10eea0d-ddbc-416b-a5ca-ee582cf2fb58
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
IUPAC Name [(2S,3S,4R,4aS,5S,8R,8aR)-4,8-dihydroxy-5-(hydroxymethyl)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl] 4-acetyloxy-3-hydroxy-2-methylidenebutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H34O10/c1-11(15(26)10-32-13(3)25)22(30)33-16-8-23(4)17(27)7-6-14(9-24)19(23)20(28)18(16)12(2)21(29)31-5/h14-20,24,26-28H,1-2,6-10H2,3-5H3/t14-,15?,16+,17-,18-,19-,20+,23+/m1/s1
InChI Key HXZFTHKWZRGMEY-PDKIKKOESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C23H34O10
Molecular Weight 470.50 g/mol
Exact Mass 470.21519728 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -0.13
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

Top
[(2S,3S,4R,4aS,5S,8R,8aR)-4,8-dihydroxy-5-(hydroxymethyl)-3-(1-methoxycarbonylvinyl)-8a-methyl-decalin-2-yl] 4-acetoxy-3-hydroxy-2-methylene-butanoate

2D Structure

Top
2D Structure of Atticin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9615 96.15%
Caco-2 - 0.7969 79.69%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8278 82.78%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.8790 87.90%
OATP1B3 inhibitior + 0.8544 85.44%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6364 63.64%
BSEP inhibitior - 0.6242 62.42%
P-glycoprotein inhibitior - 0.5737 57.37%
P-glycoprotein substrate + 0.6896 68.96%
CYP3A4 substrate + 0.6979 69.79%
CYP2C9 substrate - 0.8129 81.29%
CYP2D6 substrate - 0.8835 88.35%
CYP3A4 inhibition - 0.6394 63.94%
CYP2C9 inhibition - 0.8657 86.57%
CYP2C19 inhibition - 0.8371 83.71%
CYP2D6 inhibition - 0.9490 94.90%
CYP1A2 inhibition - 0.8521 85.21%
CYP2C8 inhibition - 0.6006 60.06%
CYP inhibitory promiscuity - 0.9619 96.19%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7048 70.48%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9222 92.22%
Skin irritation - 0.5582 55.82%
Skin corrosion - 0.9629 96.29%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5312 53.12%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.5851 58.51%
skin sensitisation - 0.9014 90.14%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.7573 75.73%
Acute Oral Toxicity (c) III 0.5819 58.19%
Estrogen receptor binding + 0.7450 74.50%
Androgen receptor binding + 0.6341 63.41%
Thyroid receptor binding - 0.5826 58.26%
Glucocorticoid receptor binding + 0.6732 67.32%
Aromatase binding + 0.6061 60.61%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.6866 68.66%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9850 98.50%

Targets

Top

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 99.64% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.24% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.49% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.53% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.37% 85.14%
CHEMBL204 P00734 Thrombin 93.59% 96.01%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.58% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.21% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 91.60% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 91.52% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 89.56% 95.93%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.56% 94.33%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.47% 97.29%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.93% 91.24%
CHEMBL3437 Q16853 Amine oxidase, copper containing 88.74% 94.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.65% 92.88%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.49% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.49% 99.17%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.85% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.52% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.72% 98.75%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.65% 97.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.46% 97.09%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.85% 97.47%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.21% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.11% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.84% 92.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.37% 96.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.30% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.58% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.00% 91.07%
CHEMBL2996 Q05655 Protein kinase C delta 80.72% 97.79%
CHEMBL5028 O14672 ADAM10 80.42% 97.50%

Plants that contains it

Top
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.
Centaurea attica

Cross-Links

Top
PubChem 483223
LOTUS LTS0153607
wikiData Q105110627