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Rengyoxide

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 2ac1954e-cc75-488e-9849-0562b88dab47
Taxonomy Organoheterocyclic compounds > Tetrahydrofurans
IUPAC Name 4-(2-hydroxyethyl)-7-oxabicyclo[2.2.1]heptan-1-ol
SMILES (Canonical) C1CC2(CCC1(O2)CCO)O
SMILES (Isomeric) C1CC2(CCC1(O2)CCO)O
InChI InChI=1S/C8H14O3/c9-6-5-7-1-3-8(10,11-7)4-2-7/h9-10H,1-6H2
InChI Key ZJAVMYIMENEGJC-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C8H14O3
Molecular Weight 158.19 g/mol
Exact Mass 158.094294304 g/mol
Topological Polar Surface Area (TPSA) 49.70 Ų
XlogP -0.10
Atomic LogP (AlogP) 0.40
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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93675-86-6
DTXSID101318352

2D Structure

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2D Structure of Rengyoxide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9592 95.92%
Caco-2 + 0.5977 59.77%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6223 62.23%
OATP2B1 inhibitior - 0.8563 85.63%
OATP1B1 inhibitior + 0.9453 94.53%
OATP1B3 inhibitior + 0.9435 94.35%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7292 72.92%
BSEP inhibitior - 0.9374 93.74%
P-glycoprotein inhibitior - 0.9867 98.67%
P-glycoprotein substrate - 0.9649 96.49%
CYP3A4 substrate - 0.6586 65.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7875 78.75%
CYP3A4 inhibition - 0.9617 96.17%
CYP2C9 inhibition - 0.9092 90.92%
CYP2C19 inhibition - 0.7863 78.63%
CYP2D6 inhibition - 0.9482 94.82%
CYP1A2 inhibition - 0.9440 94.40%
CYP2C8 inhibition - 0.9758 97.58%
CYP inhibitory promiscuity - 0.9581 95.81%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5770 57.70%
Eye corrosion - 0.9482 94.82%
Eye irritation + 0.9584 95.84%
Skin irritation - 0.7762 77.62%
Skin corrosion - 0.9374 93.74%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6387 63.87%
Micronuclear - 0.9300 93.00%
Hepatotoxicity + 0.5059 50.59%
skin sensitisation - 0.9172 91.72%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity - 0.5444 54.44%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity + 0.5938 59.38%
Acute Oral Toxicity (c) III 0.6964 69.64%
Estrogen receptor binding - 0.9038 90.38%
Androgen receptor binding - 0.7749 77.49%
Thyroid receptor binding - 0.8248 82.48%
Glucocorticoid receptor binding - 0.7247 72.47%
Aromatase binding - 0.7838 78.38%
PPAR gamma - 0.9179 91.79%
Honey bee toxicity - 0.8169 81.69%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.8700 87.00%
Fish aquatic toxicity - 0.8059 80.59%

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
CHEMBL4040 P28482 MAP kinase ERK2 95.50% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.97% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.46% 96.09%
CHEMBL5555 O00767 Acyl-CoA desaturase 81.06% 97.50%
CHEMBL204 P00734 Thrombin 80.09% 96.01%

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.
Forsythia suspensa

Cross-Links

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PubChem 14353410
NPASS NPC169051
LOTUS LTS0066724
wikiData Q105377747