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3a-Hydroxyfuroindoline

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 1e8d11a3-92af-44d2-bcb7-af70ecfa364a
Taxonomy Organoheterocyclic compounds > Indoles and derivatives
IUPAC Name 1,2,3,4-tetrahydrofuro[2,3-g]indol-3a-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H11NO2/c12-10-3-1-8-7(2-6-13-8)9(10)11-5-4-10/h1-2,6,11-12H,3-5H2
InChI Key JELAVQZCWYSCNL-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C10H11NO2
Molecular Weight 177.20 g/mol
Exact Mass 177.078978594 g/mol
Topological Polar Surface Area (TPSA) 41.50 Ų
XlogP 0.10
Atomic LogP (AlogP) -0.70
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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SCHEMBL7599939

2D Structure

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2D Structure of 3a-Hydroxyfuroindoline

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9897 98.97%
Caco-2 + 0.7735 77.35%
Blood Brain Barrier + 0.6879 68.79%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.4846 48.46%
OATP2B1 inhibitior - 0.8620 86.20%
OATP1B1 inhibitior + 0.9496 94.96%
OATP1B3 inhibitior + 0.9496 94.96%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7067 70.67%
BSEP inhibitior - 0.9626 96.26%
P-glycoprotein inhibitior - 0.9744 97.44%
P-glycoprotein substrate - 0.8346 83.46%
CYP3A4 substrate - 0.5945 59.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7208 72.08%
CYP3A4 inhibition - 0.9952 99.52%
CYP2C9 inhibition - 0.8580 85.80%
CYP2C19 inhibition - 0.7988 79.88%
CYP2D6 inhibition - 0.7763 77.63%
CYP1A2 inhibition - 0.7944 79.44%
CYP2C8 inhibition - 0.8798 87.98%
CYP inhibitory promiscuity - 0.8345 83.45%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5701 57.01%
Eye corrosion - 0.9810 98.10%
Eye irritation + 0.9058 90.58%
Skin irritation - 0.7419 74.19%
Skin corrosion - 0.9027 90.27%
Ames mutagenesis - 0.7170 71.70%
Human Ether-a-go-go-Related Gene inhibition - 0.6689 66.89%
Micronuclear - 0.5400 54.00%
Hepatotoxicity + 0.5772 57.72%
skin sensitisation - 0.7089 70.89%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7080 70.80%
Acute Oral Toxicity (c) III 0.5550 55.50%
Estrogen receptor binding - 0.8417 84.17%
Androgen receptor binding - 0.6019 60.19%
Thyroid receptor binding - 0.7831 78.31%
Glucocorticoid receptor binding - 0.9323 93.23%
Aromatase binding - 0.8485 84.85%
PPAR gamma - 0.6784 67.84%
Honey bee toxicity - 0.9360 93.60%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.7643 76.43%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.63% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.73% 94.45%
CHEMBL4208 P20618 Proteasome component C5 88.03% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.92% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.96% 97.09%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.51% 90.24%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.48% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 81.32% 95.93%
CHEMBL255 P29275 Adenosine A2b receptor 80.51% 98.59%

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 70141270
LOTUS LTS0270520
wikiData Q105126172