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Cleomeolide

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 e0b36ff1-64f7-4f1f-b502-350280638242
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Alpha,beta-unsaturated carboxylic esters > Enoate esters
IUPAC Name 2-hydroxy-1,7,8-trimethyl-17-methylidene-15-oxatricyclo[9.3.2.14,8]heptadec-11-en-16-one
SMILES (Canonical) CC1CCC2CC(C3(CCC=C(CCC1(C2=C)C)C(=O)O3)C)O
SMILES (Isomeric) CC1CCC2CC(C3(CCC=C(CCC1(C2=C)C)C(=O)O3)C)O
InChI InChI=1S/C20H30O3/c1-13-7-8-16-12-17(21)20(4)10-5-6-15(18(22)23-20)9-11-19(13,3)14(16)2/h6,13,16-17,21H,2,5,7-12H2,1,3-4H3
InChI Key SHAHCGJNHYXFLV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H30O3
Molecular Weight 318.40 g/mol
Exact Mass 318.21949481 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.16
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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72188-81-9
NSC329506
DTXSID50330900
SHAHCGJNHYXFLV-UHFFFAOYSA-N
NSC-329506
15-Oxatricyclo[9.3.2.1(4,8)]heptadec-11-en-16-one, 2-hydroxy-1,7,8-trimethyl-17-methylene-, [1R-(1R*,2S*,4R*,7S*,8R*)]-

2D Structure

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2D Structure of Cleomeolide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9915 99.15%
Caco-2 + 0.8322 83.22%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7032 70.32%
OATP2B1 inhibitior - 0.8676 86.76%
OATP1B1 inhibitior + 0.9215 92.15%
OATP1B3 inhibitior + 0.9617 96.17%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior - 0.6416 64.16%
P-glycoprotein inhibitior - 0.8257 82.57%
P-glycoprotein substrate - 0.8055 80.55%
CYP3A4 substrate + 0.6608 66.08%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.8761 87.61%
CYP3A4 inhibition - 0.7090 70.90%
CYP2C9 inhibition - 0.7700 77.00%
CYP2C19 inhibition - 0.6022 60.22%
CYP2D6 inhibition - 0.9383 93.83%
CYP1A2 inhibition - 0.5713 57.13%
CYP2C8 inhibition - 0.5747 57.47%
CYP inhibitory promiscuity - 0.9673 96.73%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6082 60.82%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9494 94.94%
Skin irritation + 0.6014 60.14%
Skin corrosion - 0.9281 92.81%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6534 65.34%
Micronuclear - 0.8600 86.00%
Hepatotoxicity + 0.5629 56.29%
skin sensitisation - 0.6594 65.94%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5830 58.30%
Acute Oral Toxicity (c) III 0.5983 59.83%
Estrogen receptor binding + 0.6663 66.63%
Androgen receptor binding + 0.5475 54.75%
Thyroid receptor binding + 0.6754 67.54%
Glucocorticoid receptor binding + 0.8273 82.73%
Aromatase binding + 0.5895 58.95%
PPAR gamma - 0.6255 62.55%
Honey bee toxicity - 0.8643 86.43%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9849 98.49%

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 95.61% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.05% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.24% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.54% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.21% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.19% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 87.56% 83.82%
CHEMBL1951 P21397 Monoamine oxidase A 86.86% 91.49%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.98% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.72% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.19% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.13% 89.00%
CHEMBL4208 P20618 Proteasome component C5 80.85% 90.00%
CHEMBL1871 P10275 Androgen Receptor 80.61% 96.43%

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.
Cleome viscosa

Cross-Links

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PubChem 433424
LOTUS LTS0017568
wikiData Q82095581