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Roridin E

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 e1444a52-2f95-476f-b797-6d788f95a8ce
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes
IUPAC Name (1R,3R,8R,12E,17R,18E,20Z,24R,25S,26S)-17-[(1R)-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(C4)O2)C)C(C)O)C
SMILES (Isomeric) CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@H](/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)[C@@H](C)O)\C
InChI InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5+,8-6-,19-14+/t20-,21-,22-,23-,24-,27-,28-,29+/m1/s1
InChI Key KEEQQEKLEZRLDS-FLGSVKSYSA-N
Popularity 22 references in papers

Physical and Chemical Properties

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Molecular Formula C29H38O8
Molecular Weight 514.60 g/mol
Exact Mass 514.25666817 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.34
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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Roridine E
16891-85-3
98826FBF79
(1R,3R,8R,12E,17R,18E,20Z,24R,25S,26S)-17-[(1R)-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
Verrucarin A, 2',3'-didehydro-7'-deoxo-2'-deoxy-7'-((1R)-1-hydroxyethyl)-, (2'E,7'R)-
Verrucarin A, 2',3'-didehydro-7'-deoxo-2'-deoxy-7'-(1-hydroxyethyl)-, (2'E,7'R(R))-
Verrucarin A, 2',3'-didehydro-7'-deoxo-2'-deoxy-7'-[(1R)-1-hydroxyethyl]-, (2'E,7'R)-
SCHEMBL258643
CHEMBL509175
UNII-98826FBF79
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Roridin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9301 93.01%
Caco-2 - 0.6582 65.82%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7532 75.32%
OATP2B1 inhibitior - 0.8611 86.11%
OATP1B1 inhibitior + 0.8474 84.74%
OATP1B3 inhibitior + 0.9667 96.67%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5771 57.71%
BSEP inhibitior + 0.9884 98.84%
P-glycoprotein inhibitior + 0.8575 85.75%
P-glycoprotein substrate + 0.8476 84.76%
CYP3A4 substrate + 0.6825 68.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8801 88.01%
CYP3A4 inhibition - 0.9538 95.38%
CYP2C9 inhibition - 0.8884 88.84%
CYP2C19 inhibition - 0.9105 91.05%
CYP2D6 inhibition - 0.9394 93.94%
CYP1A2 inhibition - 0.7757 77.57%
CYP2C8 inhibition + 0.4661 46.61%
CYP inhibitory promiscuity - 0.9729 97.29%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5768 57.68%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9351 93.51%
Skin irritation - 0.5963 59.63%
Skin corrosion - 0.9280 92.80%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8153 81.53%
Micronuclear - 0.6700 67.00%
Hepatotoxicity + 0.6178 61.78%
skin sensitisation - 0.8386 83.86%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.5279 52.79%
Acute Oral Toxicity (c) I 0.4039 40.39%
Estrogen receptor binding + 0.8374 83.74%
Androgen receptor binding + 0.7278 72.78%
Thyroid receptor binding + 0.5193 51.93%
Glucocorticoid receptor binding + 0.8485 84.85%
Aromatase binding + 0.6626 66.26%
PPAR gamma + 0.5814 58.14%
Honey bee toxicity - 0.5962 59.62%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9594 95.94%

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 97.97% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.50% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.25% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.24% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.68% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.55% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.14% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.12% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.11% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.47% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.87% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.74% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 85.72% 94.75%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.46% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.93% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.91% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.23% 93.03%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.41% 93.40%

Plants that contains it

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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

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PubChem 44593339
LOTUS LTS0139628
wikiData Q27272100