PlantaeDB Logo
Login Sign-up

Spiramine C

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

Top
Internal ID 6ada4b47-20f2-4b47-9bda-306632b1b18e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Villanovane, atisane, trachylobane or helvifulvane diterpenoids > Atisane diterpenoids
IUPAC Name (1R,2S,3S,5S,7R,8R,12R,13S,21R)-12-methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-ol
SMILES (Canonical) CC12CCCC34C1CC(C56C3CC(CC5)C(=C)C6O)OC4N7C2OCC7
SMILES (Isomeric) C[C@@]12CCC[C@]34[C@@H]1C[C@H]([C@]56[C@H]3C[C@H](CC5)C(=C)[C@@H]6O)OC4N7[C@H]2OCC7
InChI InChI=1S/C22H31NO3/c1-12-13-4-7-22(17(12)24)15(10-13)21-6-3-5-20(2)14(21)11-16(22)26-19(21)23-8-9-25-18(20)23/h13-19,24H,1,3-11H2,2H3/t13-,14+,15-,16+,17-,18-,19?,20+,21-,22+/m0/s1
InChI Key QSMGOIQENWNEMA-POOTZBBGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C22H31NO3
Molecular Weight 357.50 g/mol
Exact Mass 357.23039385 g/mol
Topological Polar Surface Area (TPSA) 41.90 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.91
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

Top
(1R,2S,3S,5S,7R,8R,12R,13S,21R)-12-Methyl-4-methylidene-14,19-dioxa-17-azaheptacyclo[10.7.2.22,5.02,7.08,18.08,21.013,17]tricosan-3-ol

2D Structure

Top
2D Structure of Spiramine C

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9830 98.30%
Caco-2 + 0.5118 51.18%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4782 47.82%
OATP2B1 inhibitior - 0.8590 85.90%
OATP1B1 inhibitior + 0.8737 87.37%
OATP1B3 inhibitior + 0.9422 94.22%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5102 51.02%
BSEP inhibitior + 0.6241 62.41%
P-glycoprotein inhibitior - 0.8487 84.87%
P-glycoprotein substrate - 0.5998 59.98%
CYP3A4 substrate + 0.6877 68.77%
CYP2C9 substrate - 0.8062 80.62%
CYP2D6 substrate - 0.7366 73.66%
CYP3A4 inhibition - 0.9434 94.34%
CYP2C9 inhibition - 0.8918 89.18%
CYP2C19 inhibition - 0.7718 77.18%
CYP2D6 inhibition - 0.8957 89.57%
CYP1A2 inhibition - 0.8679 86.79%
CYP2C8 inhibition + 0.4922 49.22%
CYP inhibitory promiscuity - 0.8791 87.91%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5013 50.13%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.8537 85.37%
Skin irritation - 0.7406 74.06%
Skin corrosion - 0.8776 87.76%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7616 76.16%
Micronuclear - 0.5800 58.00%
Hepatotoxicity + 0.5041 50.41%
skin sensitisation - 0.8354 83.54%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.5171 51.71%
Acute Oral Toxicity (c) III 0.5887 58.87%
Estrogen receptor binding + 0.7576 75.76%
Androgen receptor binding + 0.7008 70.08%
Thyroid receptor binding + 0.6975 69.75%
Glucocorticoid receptor binding + 0.6588 65.88%
Aromatase binding + 0.6680 66.80%
PPAR gamma + 0.6298 62.98%
Honey bee toxicity - 0.8077 80.77%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8103 81.03%

Targets

Top

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 94.74% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.65% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.09% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 90.91% 95.93%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 89.22% 98.46%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 88.63% 90.24%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.59% 92.94%
CHEMBL3012 Q13946 Phosphodiesterase 7A 88.02% 99.29%
CHEMBL2581 P07339 Cathepsin D 87.98% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.17% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.00% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.72% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.10% 97.09%
CHEMBL5028 O14672 ADAM10 85.70% 97.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.25% 93.04%
CHEMBL237 P41145 Kappa opioid receptor 84.06% 98.10%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.94% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.66% 95.89%
CHEMBL238 Q01959 Dopamine transporter 83.62% 95.88%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 82.98% 98.99%
CHEMBL4073 P09237 Matrix metalloproteinase 7 82.91% 97.56%
CHEMBL259 P32245 Melanocortin receptor 4 81.75% 95.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.45% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.15% 97.14%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.65% 97.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.18% 98.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.06% 85.14%

Plants that contains it

Top
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.
Spiraea japonica

Cross-Links

Top
PubChem 20056314
LOTUS LTS0127128
wikiData Q105227126