PlantaeDB Logo
Login Sign-up

27-Hydroxy-17-(1-hydroxyethyl)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-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

Top
Internal ID 4a124be6-e1f8-4a07-bcce-17fd5f25eb28
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
IUPAC Name 27-hydroxy-17-(1-hydroxyethyl)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione
SMILES (Canonical) CC1=CC2C3(CC1)COC(=O)C=C(CCOC(C=CC=CC(=O)OC4C3(C5(CO5)C(C4O)O2)C)C(C)O)C
SMILES (Isomeric) CC1=CC2C3(CC1)COC(=O)C=C(CCOC(C=CC=CC(=O)OC4C3(C5(CO5)C(C4O)O2)C)C(C)O)C
InChI InChI=1S/C29H38O9/c1-17-9-11-28-15-35-23(32)14-18(2)10-12-34-20(19(3)30)7-5-6-8-22(31)38-25-24(33)26(37-21(28)13-17)29(16-36-29)27(25,28)4/h5-8,13-14,19-21,24-26,30,33H,9-12,15-16H2,1-4H3
InChI Key CXUYRNDRKDXIHC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H38O9
Molecular Weight 530.60 g/mol
Exact Mass 530.25158279 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 2.31
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 27-Hydroxy-17-(1-hydroxyethyl)-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9054 90.54%
Caco-2 - 0.7433 74.33%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7545 75.45%
OATP2B1 inhibitior - 0.8598 85.98%
OATP1B1 inhibitior + 0.8538 85.38%
OATP1B3 inhibitior + 0.9725 97.25%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6271 62.71%
BSEP inhibitior + 0.9720 97.20%
P-glycoprotein inhibitior + 0.7990 79.90%
P-glycoprotein substrate + 0.7201 72.01%
CYP3A4 substrate + 0.6980 69.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8801 88.01%
CYP3A4 inhibition - 0.9570 95.70%
CYP2C9 inhibition - 0.8926 89.26%
CYP2C19 inhibition - 0.9180 91.80%
CYP2D6 inhibition - 0.9387 93.87%
CYP1A2 inhibition - 0.7785 77.85%
CYP2C8 inhibition + 0.4449 44.49%
CYP inhibitory promiscuity - 0.9659 96.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5422 54.22%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9335 93.35%
Skin irritation - 0.5921 59.21%
Skin corrosion - 0.9309 93.09%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7015 70.15%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.5053 50.53%
skin sensitisation - 0.8454 84.54%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5734 57.34%
Acute Oral Toxicity (c) I 0.4448 44.48%
Estrogen receptor binding + 0.8306 83.06%
Androgen receptor binding + 0.7100 71.00%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.8217 82.17%
Aromatase binding + 0.6990 69.90%
PPAR gamma + 0.6342 63.42%
Honey bee toxicity - 0.6001 60.01%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9612 96.12%

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 96.96% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.60% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.33% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.31% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.14% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.60% 94.45%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.17% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.62% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.56% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.00% 97.25%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 89.70% 97.47%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.10% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.04% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.73% 94.80%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.47% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.91% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.71% 97.09%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 85.40% 95.52%
CHEMBL1937 Q92769 Histone deacetylase 2 84.89% 94.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.98% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.46% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.42% 86.33%

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.
There are no matching plants.

Cross-Links

Top
PubChem 73077327
LOTUS LTS0038997
wikiData Q103818154