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(1R,3R,7R,12R,14R,15S,16S,17R,20Z,22E,24R,25S,26S,28R)-25,26-dihydroxy-10,16-dimethylspiro[2,5,13,18,27,31-hexaoxaheptacyclo[22.4.3.114,17.01,3.07,12.07,16.024,28]dotriaconta-10,20,22-triene-15,2'-oxirane]-4,19-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 54f864ae-91f3-4ecf-aa5a-d53f96bb9476
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
IUPAC Name (1R,3R,7R,12R,14R,15S,16S,17R,20Z,22E,24R,25S,26S,28R)-25,26-dihydroxy-10,16-dimethylspiro[2,5,13,18,27,31-hexaoxaheptacyclo[22.4.3.114,17.01,3.07,12.07,16.024,28]dotriaconta-10,20,22-triene-15,2'-oxirane]-4,19-dione
SMILES (Canonical) CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC6(C5OC(C6O)O)C=CC=CC(=O)OC7C3(C8(CO8)C(C7)O2)C
SMILES (Isomeric) CC1=C[C@@H]2[C@@]3(CC1)COC(=O)[C@H]4[C@@]5(O4)CCO[C@]6([C@@H]5O[C@@H]([C@H]6O)O)/C=C/C=C\C(=O)O[C@H]7[C@]3([C@]8(CO8)[C@@H](C7)O2)C
InChI InChI=1S/C29H34O11/c1-15-6-8-26-13-34-23(33)21-28(40-21)9-10-35-27(20(31)22(32)39-24(27)28)7-4-3-5-19(30)38-16-12-18(37-17(26)11-15)29(14-36-29)25(16,26)2/h3-5,7,11,16-18,20-22,24,31-32H,6,8-10,12-14H2,1-2H3/b5-3-,7-4+/t16-,17-,18-,20-,21+,22+,24+,25-,26-,27-,28+,29+/m1/s1
InChI Key WWNGAYLSKFTSBS-ILLCHZDVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H34O11
Molecular Weight 558.60 g/mol
Exact Mass 558.21011190 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 0.62
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3R,7R,12R,14R,15S,16S,17R,20Z,22E,24R,25S,26S,28R)-25,26-dihydroxy-10,16-dimethylspiro[2,5,13,18,27,31-hexaoxaheptacyclo[22.4.3.114,17.01,3.07,12.07,16.024,28]dotriaconta-10,20,22-triene-15,2'-oxirane]-4,19-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8546 85.46%
Caco-2 - 0.8210 82.10%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8238 82.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8302 83.02%
OATP1B3 inhibitior + 0.9789 97.89%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6521 65.21%
BSEP inhibitior + 0.9373 93.73%
P-glycoprotein inhibitior + 0.7358 73.58%
P-glycoprotein substrate + 0.7853 78.53%
CYP3A4 substrate + 0.7070 70.70%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8734 87.34%
CYP3A4 inhibition - 0.9037 90.37%
CYP2C9 inhibition - 0.8896 88.96%
CYP2C19 inhibition - 0.8947 89.47%
CYP2D6 inhibition - 0.9298 92.98%
CYP1A2 inhibition - 0.7659 76.59%
CYP2C8 inhibition + 0.5656 56.56%
CYP inhibitory promiscuity - 0.9684 96.84%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4923 49.23%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9317 93.17%
Skin irritation - 0.5699 56.99%
Skin corrosion - 0.9108 91.08%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3692 36.92%
Micronuclear - 0.6900 69.00%
Hepatotoxicity + 0.5095 50.95%
skin sensitisation - 0.8565 85.65%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.7474 74.74%
Acute Oral Toxicity (c) I 0.5459 54.59%
Estrogen receptor binding + 0.8009 80.09%
Androgen receptor binding + 0.7399 73.99%
Thyroid receptor binding - 0.4924 49.24%
Glucocorticoid receptor binding + 0.7567 75.67%
Aromatase binding + 0.6555 65.55%
PPAR gamma + 0.6338 63.38%
Honey bee toxicity - 0.6647 66.47%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9831 98.31%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.17% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.92% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.70% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.67% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.64% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.54% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.33% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.38% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.49% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.12% 99.23%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.31% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.44% 86.33%
CHEMBL2581 P07339 Cathepsin D 83.34% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.94% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.17% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.22% 97.28%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.19% 81.11%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.53% 93.04%

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 163053657
LOTUS LTS0151752
wikiData Q105314149