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Scopine

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 06bde1f1-a356-4887-9d7f-707228511112
Taxonomy Organoheterocyclic compounds > Oxazinanes > Morpholines
IUPAC Name (1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol
SMILES (Canonical) CN1C2CC(CC1C3C2O3)O
SMILES (Isomeric) CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)O
InChI InChI=1S/C8H13NO2/c1-9-5-2-4(10)3-6(9)8-7(5)11-8/h4-8,10H,2-3H2,1H3/t4?,5-,6+,7-,8+
InChI Key FIMXSEMBHGTNKT-UPGAHCIJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C8H13NO2
Molecular Weight 155.19 g/mol
Exact Mass 155.094628657 g/mol
Topological Polar Surface Area (TPSA) 36.00 Ų
XlogP -0.20
Atomic LogP (AlogP) -0.41
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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498-45-3
6,7-Epoxytropine
(1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol
Z5LGM3Q28U
498-46-4
(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol
rel-(1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol
Pseudoscopine
Scopanol
Scopin
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Scopine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9947 99.47%
Caco-2 + 0.6525 65.25%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.6313 63.13%
OATP2B1 inhibitior - 0.8551 85.51%
OATP1B1 inhibitior + 0.9639 96.39%
OATP1B3 inhibitior + 0.9490 94.90%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior - 0.9684 96.84%
P-glycoprotein inhibitior - 0.9747 97.47%
P-glycoprotein substrate - 0.9544 95.44%
CYP3A4 substrate - 0.6312 63.12%
CYP2C9 substrate - 0.6048 60.48%
CYP2D6 substrate + 0.5631 56.31%
CYP3A4 inhibition - 0.9187 91.87%
CYP2C9 inhibition - 0.8757 87.57%
CYP2C19 inhibition - 0.7741 77.41%
CYP2D6 inhibition - 0.8470 84.70%
CYP1A2 inhibition - 0.7832 78.32%
CYP2C8 inhibition - 0.9975 99.75%
CYP inhibitory promiscuity - 0.9642 96.42%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6303 63.03%
Eye corrosion - 0.9747 97.47%
Eye irritation + 0.6062 60.62%
Skin irritation - 0.7457 74.57%
Skin corrosion - 0.9032 90.32%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6577 65.77%
Micronuclear - 0.5100 51.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8384 83.84%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6986 69.86%
Acute Oral Toxicity (c) III 0.6373 63.73%
Estrogen receptor binding - 0.7893 78.93%
Androgen receptor binding - 0.7805 78.05%
Thyroid receptor binding - 0.6868 68.68%
Glucocorticoid receptor binding - 0.7614 76.14%
Aromatase binding - 0.8810 88.10%
PPAR gamma - 0.8240 82.40%
Honey bee toxicity - 0.8980 89.80%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity - 0.9644 96.44%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.67% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.86% 97.25%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 83.99% 98.46%
CHEMBL4040 P28482 MAP kinase ERK2 83.62% 83.82%

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.
Cyphanthera myosotidea
Datura metel
Datura stramonium
Datura stramonium

Cross-Links

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PubChem 1274465
NPASS NPC230
LOTUS LTS0108306
wikiData Q76120007