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Spirotenuipesine B

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 56da088f-1b97-40f0-b87f-a321d1f0569d
Taxonomy Organoheterocyclic compounds > Dioxepanes > 1,3-dioxepanes
IUPAC Name (1R,1'S,2'S,3R,5R,6'S,7R,8S)-3-(hydroxymethyl)-2',7-dimethylspiro[2,9-dioxatricyclo[3.3.1.03,7]nonane-8,5'-7-oxabicyclo[4.1.0]heptane]-2'-ol
SMILES (Canonical) CC1(CCC2(C3C1O3)C4OC5CC2(C(C5)(O4)CO)C)O
SMILES (Isomeric) C[C@@]1(CC[C@]2([C@H]3[C@@H]1O3)[C@@H]4O[C@@H]5C[C@]2([C@@](C5)(O4)CO)C)O
InChI InChI=1S/C15H22O5/c1-12(17)3-4-15(10-9(12)19-10)11-18-8-5-13(15,2)14(6-8,7-16)20-11/h8-11,16-17H,3-7H2,1-2H3/t8-,9+,10-,11-,12+,13+,14+,15+/m1/s1
InChI Key JYRLPQDQTAYTJX-VQXGTBOGSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C15H22O5
Molecular Weight 282.33 g/mol
Exact Mass 282.14672380 g/mol
Topological Polar Surface Area (TPSA) 71.40 Ų
XlogP 0.00
Atomic LogP (AlogP) 0.57
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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SCHEMBL12055846
(1R,1'S,2'S,3R,5R,6'S,7R,8S)-3-(hydroxymethyl)-2',7-dimethylspiro[2,9-dioxatricyclo[3.3.1.03,7]nonane-8,5'-7-oxabicyclo[4.1.0]heptane]-2'-ol

2D Structure

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2D Structure of Spirotenuipesine B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8836 88.36%
Caco-2 + 0.7079 70.79%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6062 60.62%
OATP2B1 inhibitior - 0.8554 85.54%
OATP1B1 inhibitior + 0.8984 89.84%
OATP1B3 inhibitior + 0.9189 91.89%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7602 76.02%
BSEP inhibitior - 0.9266 92.66%
P-glycoprotein inhibitior - 0.9220 92.20%
P-glycoprotein substrate - 0.6990 69.90%
CYP3A4 substrate + 0.5786 57.86%
CYP2C9 substrate - 0.6090 60.90%
CYP2D6 substrate - 0.8054 80.54%
CYP3A4 inhibition - 0.8213 82.13%
CYP2C9 inhibition - 0.8292 82.92%
CYP2C19 inhibition - 0.8540 85.40%
CYP2D6 inhibition - 0.9443 94.43%
CYP1A2 inhibition - 0.8348 83.48%
CYP2C8 inhibition - 0.8153 81.53%
CYP inhibitory promiscuity - 0.9542 95.42%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5752 57.52%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.8438 84.38%
Skin irritation - 0.6478 64.78%
Skin corrosion - 0.9377 93.77%
Ames mutagenesis - 0.5637 56.37%
Human Ether-a-go-go-Related Gene inhibition - 0.6255 62.55%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.5403 54.03%
skin sensitisation - 0.9030 90.30%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.6044 60.44%
Acute Oral Toxicity (c) I 0.4810 48.10%
Estrogen receptor binding + 0.5953 59.53%
Androgen receptor binding + 0.6819 68.19%
Thyroid receptor binding + 0.6446 64.46%
Glucocorticoid receptor binding + 0.6732 67.32%
Aromatase binding + 0.6729 67.29%
PPAR gamma - 0.5370 53.70%
Honey bee toxicity - 0.7888 78.88%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.8147 81.47%

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 95.76% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.85% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 92.93% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.48% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.25% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.25% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.89% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 83.88% 95.38%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.50% 96.95%
CHEMBL2996 Q05655 Protein kinase C delta 81.78% 97.79%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.44% 96.61%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.03% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.64% 86.33%

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 11161848
LOTUS LTS0098346
wikiData Q77559046