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Isoterrein

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 6bc4248a-2b06-4a0c-89b8-a04cba553aa7
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Polyols > 1,2-diols
IUPAC Name (4S,5S)-4,5-dihydroxy-3-[(E)-prop-1-enyl]cyclopent-2-en-1-one
SMILES (Canonical) CC=CC1=CC(=O)C(C1O)O
SMILES (Isomeric) C/C=C/C1=CC(=O)[C@H]([C@H]1O)O
InChI InChI=1S/C8H10O3/c1-2-3-5-4-6(9)8(11)7(5)10/h2-4,7-8,10-11H,1H3/b3-2+/t7-,8+/m0/s1
InChI Key MHOOPNKRBMHHEC-RIAPOHOLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C8H10O3
Molecular Weight 154.16 g/mol
Exact Mass 154.062994177 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP -0.60
Atomic LogP (AlogP) -0.21
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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(4S,5S)-4,5-Dihydroxy-3-((E)-prop-1-en-1-yl)cyclopent-2-en-1-one

2D Structure

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2D Structure of Isoterrein

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9879 98.79%
Caco-2 + 0.5626 56.26%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.7429 74.29%
Subcellular localzation Mitochondria 0.7641 76.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8821 88.21%
OATP1B3 inhibitior + 0.9720 97.20%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9555 95.55%
P-glycoprotein inhibitior - 0.9836 98.36%
P-glycoprotein substrate - 0.9419 94.19%
CYP3A4 substrate - 0.6472 64.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8708 87.08%
CYP3A4 inhibition - 0.9487 94.87%
CYP2C9 inhibition - 0.7884 78.84%
CYP2C19 inhibition - 0.8836 88.36%
CYP2D6 inhibition - 0.9327 93.27%
CYP1A2 inhibition - 0.7049 70.49%
CYP2C8 inhibition - 0.9852 98.52%
CYP inhibitory promiscuity - 0.7839 78.39%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7823 78.23%
Carcinogenicity (trinary) Non-required 0.5123 51.23%
Eye corrosion - 0.6320 63.20%
Eye irritation + 0.8468 84.68%
Skin irritation + 0.6925 69.25%
Skin corrosion + 0.6312 63.12%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8257 82.57%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.5546 55.46%
skin sensitisation + 0.5765 57.65%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity - 0.7125 71.25%
Nephrotoxicity - 0.5945 59.45%
Acute Oral Toxicity (c) III 0.5593 55.93%
Estrogen receptor binding - 0.9101 91.01%
Androgen receptor binding - 0.8224 82.24%
Thyroid receptor binding - 0.7079 70.79%
Glucocorticoid receptor binding - 0.7297 72.97%
Aromatase binding - 0.9137 91.37%
PPAR gamma - 0.7796 77.96%
Honey bee toxicity - 0.8902 89.02%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.7139 71.39%

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
CHEMBL2581 P07339 Cathepsin D 90.60% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.59% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.75% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.48% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.99% 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 10909778
LOTUS LTS0266940
wikiData Q105163909