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[(1R,2R,3R,4S,5S,6R,8R,10R,11R)-2-acetyloxy-5-[2-[(3S)-2-hydroxyoxolan-3-yl]ethyl]-4,5-dimethyl-10-[(E)-2-methylbut-2-enoyl]oxyspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-3-yl] (E)-2-methylbut-2-enoate

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 f6f49d90-c8f9-4d27-b4dd-48910cf46df5
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [(1R,2R,3R,4S,5S,6R,8R,10R,11R)-2-acetyloxy-5-[2-[(3S)-2-hydroxyoxolan-3-yl]ethyl]-4,5-dimethyl-10-[(E)-2-methylbut-2-enoyl]oxyspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-3-yl] (E)-2-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H46O10/c1-8-17(3)26(34)41-24-19(5)30(7,12-10-21-11-13-37-28(21)36)23-14-22-15-31(16-38-31)32(23,25(24)39-20(6)33)29(40-22)42-27(35)18(4)9-2/h8-9,19,21-25,28-29,36H,10-16H2,1-7H3/b17-8+,18-9+/t19-,21+,22-,23-,24-,25+,28?,29-,30-,31+,32+/m1/s1
InChI Key YXAGPYZZWOLOQA-RAGAPBMFSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C32H46O10
Molecular Weight 590.70 g/mol
Exact Mass 590.30909766 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 3.99
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2R,3R,4S,5S,6R,8R,10R,11R)-2-acetyloxy-5-[2-[(3S)-2-hydroxyoxolan-3-yl]ethyl]-4,5-dimethyl-10-[(E)-2-methylbut-2-enoyl]oxyspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-3-yl] (E)-2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9468 94.68%
Caco-2 - 0.7736 77.36%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8600 86.00%
OATP2B1 inhibitior - 0.8606 86.06%
OATP1B1 inhibitior + 0.8595 85.95%
OATP1B3 inhibitior + 0.8985 89.85%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.6271 62.71%
BSEP inhibitior + 0.9675 96.75%
P-glycoprotein inhibitior + 0.8240 82.40%
P-glycoprotein substrate + 0.5722 57.22%
CYP3A4 substrate + 0.6992 69.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8786 87.86%
CYP3A4 inhibition - 0.8516 85.16%
CYP2C9 inhibition - 0.8162 81.62%
CYP2C19 inhibition - 0.8707 87.07%
CYP2D6 inhibition - 0.9424 94.24%
CYP1A2 inhibition - 0.8436 84.36%
CYP2C8 inhibition + 0.6064 60.64%
CYP inhibitory promiscuity - 0.8940 89.40%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5523 55.23%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9189 91.89%
Skin irritation - 0.5410 54.10%
Skin corrosion - 0.9330 93.30%
Ames mutagenesis + 0.5422 54.22%
Human Ether-a-go-go-Related Gene inhibition + 0.7310 73.10%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5151 51.51%
skin sensitisation - 0.8970 89.70%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.7476 74.76%
Acute Oral Toxicity (c) I 0.7642 76.42%
Estrogen receptor binding + 0.8455 84.55%
Androgen receptor binding + 0.6835 68.35%
Thyroid receptor binding - 0.5210 52.10%
Glucocorticoid receptor binding + 0.7741 77.41%
Aromatase binding + 0.7200 72.00%
PPAR gamma + 0.7315 73.15%
Honey bee toxicity - 0.5784 57.84%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9837 98.37%

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
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 98.64% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.82% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.15% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.27% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.62% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 92.40% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.74% 96.77%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.67% 98.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.52% 94.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.36% 92.94%
CHEMBL221 P23219 Cyclooxygenase-1 88.45% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.43% 97.25%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 87.98% 97.47%
CHEMBL340 P08684 Cytochrome P450 3A4 86.88% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.76% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.97% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.61% 93.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.26% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.20% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.54% 97.28%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.32% 90.24%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.21% 82.50%
CHEMBL226 P30542 Adenosine A1 receptor 80.58% 95.93%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.04% 89.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.04% 97.14%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.01% 99.17%

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.
Scutellaria galericulata

Cross-Links

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PubChem 101688134
LOTUS LTS0032716
wikiData Q105367472