PlantaeDB Logo
Login Sign-up

(1E,6R,11R,13R,14S,15S,16R,19Z,21E,23R,27R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-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 a9b7f648-213d-4ab9-aa87-f6af04b9c78c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
IUPAC Name (1E,6R,11R,13R,14S,15S,16R,19Z,21E,23R,27R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione
SMILES (Canonical) CC1=CC2C3(CC1)COC(=O)C=C4CCOC(C4O)(C=CC=CC(=O)OC5C3(C6(CO6)C(C5)O2)C)C(C)O
SMILES (Isomeric) CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C/4\CCO[C@]([C@@H]4O)(/C=C/C=C\C(=O)O[C@H]5[C@]3([C@]6(CO6)[C@@H](C5)O2)C)[C@H](C)O
InChI InChI=1S/C29H36O9/c1-17-7-10-27-15-34-24(32)13-19-8-11-35-28(18(2)30,25(19)33)9-5-4-6-23(31)38-20-14-22(37-21(27)12-17)29(16-36-29)26(20,27)3/h4-6,9,12-13,18,20-22,25,30,33H,7-8,10-11,14-16H2,1-3H3/b6-4-,9-5+,19-13+/t18-,20+,21+,22+,25+,26+,27+,28+,29-/m0/s1
InChI Key MUACSCLQRGEGOE-XLHZGEAXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H36O9
Molecular Weight 528.60 g/mol
Exact Mass 528.23593272 g/mol
Topological Polar Surface Area (TPSA) 124.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 2.07
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

Top
(1E,6R,11R,13R,14S,15S,16R,19Z,21E,23R,27R)-27-hydroxy-23-((1S)-1-hydroxyethyl)-9,15-dimethylspiro(4,12,17,24-tetraoxapentacyclo(21.3.1.113,16.06,11.06,15)octacosa-1,9,19,21-tetraene-14,2'-oxirane)-3,18-dione
Satratoxin H
53126-64-0

2D Structure

Top
2D Structure of (1E,6R,11R,13R,14S,15S,16R,19Z,21E,23R,27R)-27-hydroxy-23-[(1S)-1-hydroxyethyl]-9,15-dimethylspiro[4,12,17,24-tetraoxapentacyclo[21.3.1.113,16.06,11.06,15]octacosa-1,9,19,21-tetraene-14,2'-oxirane]-3,18-dione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8931 89.31%
Caco-2 - 0.7689 76.89%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7860 78.60%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.8574 85.74%
OATP1B3 inhibitior + 0.9496 94.96%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6400 64.00%
BSEP inhibitior + 0.9668 96.68%
P-glycoprotein inhibitior + 0.7756 77.56%
P-glycoprotein substrate + 0.7920 79.20%
CYP3A4 substrate + 0.6937 69.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8784 87.84%
CYP3A4 inhibition - 0.9444 94.44%
CYP2C9 inhibition - 0.8711 87.11%
CYP2C19 inhibition - 0.9186 91.86%
CYP2D6 inhibition - 0.9451 94.51%
CYP1A2 inhibition - 0.8362 83.62%
CYP2C8 inhibition + 0.4527 45.27%
CYP inhibitory promiscuity - 0.9650 96.50%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5594 55.94%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9391 93.91%
Skin irritation - 0.5581 55.81%
Skin corrosion - 0.9253 92.53%
Ames mutagenesis - 0.6037 60.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4093 40.93%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.5752 57.52%
skin sensitisation - 0.8738 87.38%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.5991 59.91%
Acute Oral Toxicity (c) III 0.3825 38.25%
Estrogen receptor binding + 0.8344 83.44%
Androgen receptor binding + 0.7451 74.51%
Thyroid receptor binding + 0.5556 55.56%
Glucocorticoid receptor binding + 0.8167 81.67%
Aromatase binding + 0.7157 71.57%
PPAR gamma + 0.5936 59.36%
Honey bee toxicity - 0.6464 64.64%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9775 97.75%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.49% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.81% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.60% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.05% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.96% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.42% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 93.03% 98.75%
CHEMBL1951 P21397 Monoamine oxidase A 92.82% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.87% 89.00%
CHEMBL2581 P07339 Cathepsin D 90.99% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.08% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.53% 97.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.98% 94.80%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.04% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.30% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.04% 94.45%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.22% 95.71%
CHEMBL4208 P20618 Proteasome component C5 84.56% 90.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.48% 86.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.26% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.36% 97.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.23% 93.04%
CHEMBL284 P27487 Dipeptidyl peptidase IV 80.19% 95.69%

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 162901765
LOTUS LTS0132437
wikiData Q105172019