PlantaeDB Logo
Login Sign-up

Scytophycin E

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 a5eb0516-a2cf-418f-be7d-9406a9ece3dc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4R,5S,7R,8S,9R,12E,14E,17S,19R)-17-hydroxy-4-(hydroxymethyl)-3,5,7-trimethoxy-8,14-dimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H75NO12/c1-28-15-18-34(49)23-35-13-12-14-36(57-35)24-40(54-9)37(26-47)41(55-10)25-39(53-8)32(5)45(58-42(51)20-16-28)33(6)43(52)29(2)17-19-38(50)31(4)44(56-11)30(3)21-22-46(7)27-48/h12-13,15-16,20-22,27,29-37,39-41,43-45,47,49,52H,14,17-19,23-26H2,1-11H3/b20-16+,22-21+,28-15+/t29-,30+,31-,32-,33-,34-,35-,36-,37+,39+,40-,41-,43-,44+,45-/m0/s1
InChI Key DSHVEBDLSYMWSX-MRGDGBMUSA-N
Popularity 6 references in papers

Physical and Chemical Properties

Top
Molecular Formula C45H75NO12
Molecular Weight 822.10 g/mol
Exact Mass 821.52892683 g/mol
Topological Polar Surface Area (TPSA) 171.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 5.21
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 17

Synonyms

Top
DTXSID901047230
N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4R,5S,7R,8S,9R,12E,14E,17S,19R)-17-hydroxy-4-(hydroxymethyl)-3,5,7-trimethoxy-8,14-dimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide
16,34-Deepoxy-34-hydroxyscytophycin B
N-((E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-((1S,3S,4R,5S,7R,8S,9R,12E,14E,17S,19R)-17-hydroxy-4-(hydroxymethyl)-3,5,7-trimethoxy-8,14-dimethyl-11-oxo-10,23-dioxabicyclo(17.3.1)tricosa-12,14,20-trien-9-yl)-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl)-N-methylformamide
RefChem:931524
DTXCID701528842
105694-32-4
SMR003334812
MLS004552149
MLS005148204
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Scytophycin E

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7242 72.42%
Caco-2 - 0.8621 86.21%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7503 75.03%
OATP2B1 inhibitior - 0.7218 72.18%
OATP1B1 inhibitior + 0.8063 80.63%
OATP1B3 inhibitior + 0.9295 92.95%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9752 97.52%
P-glycoprotein inhibitior + 0.7634 76.34%
P-glycoprotein substrate + 0.7728 77.28%
CYP3A4 substrate + 0.7253 72.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8841 88.41%
CYP3A4 inhibition + 0.6273 62.73%
CYP2C9 inhibition - 0.8475 84.75%
CYP2C19 inhibition - 0.8594 85.94%
CYP2D6 inhibition - 0.9055 90.55%
CYP1A2 inhibition - 0.7065 70.65%
CYP2C8 inhibition + 0.6579 65.79%
CYP inhibitory promiscuity - 0.9473 94.73%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6040 60.40%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9130 91.30%
Skin irritation - 0.7554 75.54%
Skin corrosion - 0.9365 93.65%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7942 79.42%
Micronuclear - 0.6000 60.00%
Hepatotoxicity - 0.5053 50.53%
skin sensitisation - 0.8819 88.19%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6461 64.61%
Acute Oral Toxicity (c) III 0.5844 58.44%
Estrogen receptor binding + 0.7479 74.79%
Androgen receptor binding + 0.6760 67.60%
Thyroid receptor binding + 0.5522 55.22%
Glucocorticoid receptor binding + 0.7270 72.70%
Aromatase binding - 0.5220 52.20%
PPAR gamma + 0.7537 75.37%
Honey bee toxicity - 0.6840 68.40%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.7989 79.89%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.58% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.58% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.32% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.72% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.36% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 92.34% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.25% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 90.74% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.57% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.76% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.39% 85.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.98% 89.34%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.33% 98.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.32% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.08% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.39% 96.47%
CHEMBL3837 P07711 Cathepsin L 81.12% 96.61%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.56% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.21% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.18% 95.89%

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 6440810
LOTUS LTS0245753
wikiData Q104203074