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(1S,3R,8R,11Z,16R,17E,19Z,23S,24R,25S)-16-[(1R)-1-hydroxyethyl]-5,24-dimethylspiro[9,15-dioxatetracyclo[21.2.1.03,8.08,24]hexacosa-4,11,17,19-tetraene-25,2'-oxirane]-10,21-dione

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 17c2074f-7e15-4a66-b1f2-d1740120d2f5
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Alpha,beta-unsaturated carboxylic esters > Enoate esters
IUPAC Name (1S,3R,8R,11Z,16R,17E,19Z,23S,24R,25S)-16-[(1R)-1-hydroxyethyl]-5,24-dimethylspiro[9,15-dioxatetracyclo[21.2.1.03,8.08,24]hexacosa-4,11,17,19-tetraene-25,2'-oxirane]-10,21-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H38O6/c1-19-11-12-28-22(14-19)16-23-15-21(27(28,3)29(23)18-34-29)17-24(31)8-4-5-9-25(20(2)30)33-13-7-6-10-26(32)35-28/h4-6,8-10,14,20-23,25,30H,7,11-13,15-18H2,1-3H3/b8-4-,9-5+,10-6-/t20-,21+,22+,23+,25-,27-,28-,29+/m1/s1
InChI Key FIEWYRUUMFMNTA-UTNURMFISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H38O6
Molecular Weight 482.60 g/mol
Exact Mass 482.26683893 g/mol
Topological Polar Surface Area (TPSA) 85.40 Ų
XlogP 3.20
Atomic LogP (AlogP) 4.24
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3R,8R,11Z,16R,17E,19Z,23S,24R,25S)-16-[(1R)-1-hydroxyethyl]-5,24-dimethylspiro[9,15-dioxatetracyclo[21.2.1.03,8.08,24]hexacosa-4,11,17,19-tetraene-25,2'-oxirane]-10,21-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9573 95.73%
Caco-2 - 0.6691 66.91%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7370 73.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8588 85.88%
OATP1B3 inhibitior + 0.9643 96.43%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5021 50.21%
BSEP inhibitior + 0.9660 96.60%
P-glycoprotein inhibitior + 0.7698 76.98%
P-glycoprotein substrate + 0.7192 71.92%
CYP3A4 substrate + 0.6984 69.84%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8942 89.42%
CYP3A4 inhibition - 0.9414 94.14%
CYP2C9 inhibition - 0.8505 85.05%
CYP2C19 inhibition - 0.8916 89.16%
CYP2D6 inhibition - 0.9418 94.18%
CYP1A2 inhibition - 0.7719 77.19%
CYP2C8 inhibition + 0.5740 57.40%
CYP inhibitory promiscuity - 0.9703 97.03%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5047 50.47%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9582 95.82%
Skin irritation - 0.5818 58.18%
Skin corrosion - 0.9340 93.40%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3631 36.31%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.5959 59.59%
skin sensitisation - 0.8368 83.68%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.6462 64.62%
Acute Oral Toxicity (c) III 0.3377 33.77%
Estrogen receptor binding + 0.8282 82.82%
Androgen receptor binding + 0.7400 74.00%
Thyroid receptor binding + 0.5215 52.15%
Glucocorticoid receptor binding + 0.8235 82.35%
Aromatase binding + 0.6884 68.84%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.6830 68.30%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9769 97.69%

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 99.01% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.02% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.41% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.01% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.83% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.03% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.08% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.21% 97.25%
CHEMBL1914 P06276 Butyrylcholinesterase 88.58% 95.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.22% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.43% 96.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.09% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.83% 97.09%
CHEMBL4208 P20618 Proteasome component C5 86.70% 90.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.19% 94.75%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.44% 85.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.12% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 83.72% 97.79%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.53% 95.71%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.39% 96.39%
CHEMBL299 P17252 Protein kinase C alpha 82.20% 98.03%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.25% 96.77%

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 162981370
LOTUS LTS0276159
wikiData Q104995675