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[(1R,2S,3R,4R,7S,9Z,12S,13S,15R,16S,17R)-2,12,16-triacetyloxy-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-9-ene-17,2'-oxirane]-15-yl] (2R)-2-methylbutanoate

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 9edac9ec-b033-413b-b294-ff297ef3c2e0
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [(1R,2S,3R,4R,7S,9Z,12S,13S,15R,16S,17R)-2,12,16-triacetyloxy-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-9-ene-17,2'-oxirane]-15-yl] (2R)-2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1CC2(C(CC=CCC3C(C(C(=O)O3)C)(C(C2C4(C1OC(=O)C)CO4)OC(=O)C)O)OC(=O)C)C
SMILES (Isomeric) CC[C@@H](C)C(=O)O[C@@H]1C[C@@]2([C@H](C/C=C\C[C@H]3[C@]([C@H](C(=O)O3)C)([C@H]([C@@H]2[C@]4([C@H]1OC(=O)C)CO4)OC(=O)C)O)OC(=O)C)C
InChI InChI=1S/C30H42O12/c1-8-15(2)26(34)41-20-13-28(7)21(38-17(4)31)11-9-10-12-22-30(36,16(3)27(35)42-22)25(40-19(6)33)23(28)29(14-37-29)24(20)39-18(5)32/h9-10,15-16,20-25,36H,8,11-14H2,1-7H3/b10-9-/t15-,16+,20-,21+,22+,23+,24+,25+,28-,29+,30-/m1/s1
InChI Key UWOFEPDXNJFNMB-ZMZLPGSHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O12
Molecular Weight 594.60 g/mol
Exact Mass 594.26762677 g/mol
Topological Polar Surface Area (TPSA) 164.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.18
H-Bond Acceptor 12
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,3R,4R,7S,9Z,12S,13S,15R,16S,17R)-2,12,16-triacetyloxy-3-hydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-9-ene-17,2'-oxirane]-15-yl] (2R)-2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9889 98.89%
Caco-2 - 0.7528 75.28%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7403 74.03%
OATP2B1 inhibitior - 0.7297 72.97%
OATP1B1 inhibitior + 0.8562 85.62%
OATP1B3 inhibitior + 0.8926 89.26%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7864 78.64%
BSEP inhibitior + 0.9838 98.38%
P-glycoprotein inhibitior + 0.8555 85.55%
P-glycoprotein substrate + 0.5258 52.58%
CYP3A4 substrate + 0.6790 67.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8739 87.39%
CYP3A4 inhibition - 0.5323 53.23%
CYP2C9 inhibition - 0.7975 79.75%
CYP2C19 inhibition - 0.8413 84.13%
CYP2D6 inhibition - 0.9621 96.21%
CYP1A2 inhibition - 0.8501 85.01%
CYP2C8 inhibition - 0.5625 56.25%
CYP inhibitory promiscuity - 0.9080 90.80%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5758 57.58%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9097 90.97%
Skin irritation - 0.6547 65.47%
Skin corrosion - 0.9368 93.68%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6550 65.50%
Micronuclear - 0.6100 61.00%
Hepatotoxicity + 0.5824 58.24%
skin sensitisation - 0.8123 81.23%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.7530 75.30%
Acute Oral Toxicity (c) III 0.4546 45.46%
Estrogen receptor binding + 0.8315 83.15%
Androgen receptor binding + 0.6811 68.11%
Thyroid receptor binding + 0.5535 55.35%
Glucocorticoid receptor binding + 0.7861 78.61%
Aromatase binding + 0.6732 67.32%
PPAR gamma + 0.7025 70.25%
Honey bee toxicity - 0.7516 75.16%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9895 98.95%

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 97.15% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.90% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.59% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.37% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.06% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.63% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.12% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.88% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.86% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.78% 91.07%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.15% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 84.07% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.90% 95.50%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.85% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.83% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.74% 94.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.85% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.61% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.51% 96.77%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.33% 89.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163106233
LOTUS LTS0193902
wikiData Q105280474