PlantaeDB Logo
Login Sign-up

Pectenotoxin 2

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 a3103f1a-3f8a-44c6-ad40-191af84b6db4
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Pectenotoxins and derivatives
IUPAC Name (1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-18,31-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H70O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27-29,31-40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10+,26-21+/t27-,28+,29+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40-,42+,43-,44+,45+,46-,47+/m0/s1
InChI Key PTKFEDGHUVZLPL-LLUYWJARSA-N
Popularity 94 references in papers

Physical and Chemical Properties

Top
Molecular Formula C47H70O14
Molecular Weight 859.00 g/mol
Exact Mass 858.47655690 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 5.25
H-Bond Acceptor 14
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

Top
Pectenotoxin II
43-Dioxypectenotoxin
97564-91-5
(1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-18,31-dione
Pectenotoxin, 43-dioxy-
34S-hydroxypectenotoxin-2
43-Deoxypectenotoxin 1
PTX 2
CHEMBL443608
DTXSID60893516
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Pectenotoxin 2

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8992 89.92%
Caco-2 - 0.8650 86.50%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8656 86.56%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8080 80.80%
OATP1B3 inhibitior + 0.9391 93.91%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9782 97.82%
P-glycoprotein inhibitior + 0.7803 78.03%
P-glycoprotein substrate + 0.7666 76.66%
CYP3A4 substrate + 0.7484 74.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8857 88.57%
CYP3A4 inhibition - 0.9202 92.02%
CYP2C9 inhibition - 0.8657 86.57%
CYP2C19 inhibition - 0.8982 89.82%
CYP2D6 inhibition - 0.9521 95.21%
CYP1A2 inhibition - 0.8643 86.43%
CYP2C8 inhibition + 0.7498 74.98%
CYP inhibitory promiscuity - 0.9702 97.02%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5385 53.85%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9103 91.03%
Skin irritation - 0.5174 51.74%
Skin corrosion - 0.9265 92.65%
Ames mutagenesis - 0.6119 61.19%
Human Ether-a-go-go-Related Gene inhibition + 0.6951 69.51%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8972 89.72%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.6498 64.98%
Acute Oral Toxicity (c) I 0.6109 61.09%
Estrogen receptor binding + 0.7813 78.13%
Androgen receptor binding + 0.7604 76.04%
Thyroid receptor binding + 0.5249 52.49%
Glucocorticoid receptor binding + 0.7557 75.57%
Aromatase binding + 0.6148 61.48%
PPAR gamma + 0.7666 76.66%
Honey bee toxicity - 0.6373 63.73%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9891 98.91%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.25% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.69% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.14% 96.09%
CHEMBL1902 P62942 FK506-binding protein 1A 92.82% 97.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.75% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.48% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.23% 95.56%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 91.45% 87.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.23% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.84% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.57% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.18% 100.00%
CHEMBL2581 P07339 Cathepsin D 86.49% 98.95%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.49% 96.39%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.40% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.33% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.40% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.62% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.52% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.81% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.38% 93.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.35% 91.07%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.26% 96.90%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.07% 96.61%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.73% 96.95%

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.
There are no matching plants.

Cross-Links

Top
PubChem 6437385
LOTUS LTS0262900
wikiData Q81982597