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schizostatin 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

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Internal ID 44a2e737-0373-417a-a729-a3b7434a9519
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
IUPAC Name (E)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]but-2-enedioic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H30O4/c1-15(2)8-5-9-16(3)10-6-11-17(4)12-7-13-18(20(23)24)14-19(21)22/h8,10,12,14H,5-7,9,11,13H2,1-4H3,(H,21,22)(H,23,24)/b16-10+,17-12+,18-14+
InChI Key XNZYMBLMYICBGE-ABTLALLYSA-N
Popularity 13 references in papers

Physical and Chemical Properties

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Molecular Formula C20H30O4
Molecular Weight 334.40 g/mol
Exact Mass 334.21440943 g/mol
Topological Polar Surface Area (TPSA) 74.60 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.28
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

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orb3024606
CHEMBL2112069
SCHEMBL30966069
163564-55-4

2D Structure

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2D Structure of schizostatin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9443 94.43%
Caco-2 - 0.5405 54.05%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6715 67.15%
OATP2B1 inhibitior - 0.8569 85.69%
OATP1B1 inhibitior + 0.9176 91.76%
OATP1B3 inhibitior + 0.8827 88.27%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6737 67.37%
P-glycoprotein inhibitior - 0.7789 77.89%
P-glycoprotein substrate - 0.9461 94.61%
CYP3A4 substrate - 0.5854 58.54%
CYP2C9 substrate + 0.6145 61.45%
CYP2D6 substrate - 0.9169 91.69%
CYP3A4 inhibition - 0.8724 87.24%
CYP2C9 inhibition - 0.8160 81.60%
CYP2C19 inhibition - 0.9065 90.65%
CYP2D6 inhibition - 0.9210 92.10%
CYP1A2 inhibition - 0.8078 80.78%
CYP2C8 inhibition - 0.9585 95.85%
CYP inhibitory promiscuity - 0.9159 91.59%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6838 68.38%
Carcinogenicity (trinary) Non-required 0.7153 71.53%
Eye corrosion - 0.8193 81.93%
Eye irritation + 0.5741 57.41%
Skin irritation - 0.7178 71.78%
Skin corrosion - 0.9885 98.85%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5426 54.26%
Micronuclear - 0.9500 95.00%
Hepatotoxicity - 0.5697 56.97%
skin sensitisation + 0.5812 58.12%
Respiratory toxicity - 0.7889 78.89%
Reproductive toxicity - 0.7365 73.65%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.4937 49.37%
Acute Oral Toxicity (c) IV 0.4910 49.10%
Estrogen receptor binding + 0.5414 54.14%
Androgen receptor binding - 0.5442 54.42%
Thyroid receptor binding + 0.6658 66.58%
Glucocorticoid receptor binding - 0.5349 53.49%
Aromatase binding - 0.5936 59.36%
PPAR gamma + 0.8829 88.29%
Honey bee toxicity - 0.9073 90.73%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9974 99.74%

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
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.76% 92.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.30% 99.17%
CHEMBL2581 P07339 Cathepsin D 84.74% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.38% 96.09%

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 9862523
LOTUS LTS0195815
wikiData Q105337633