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20-O-Methylcyclocitrinol

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 fe002952-9136-4451-b2ac-5102dbc2f5ae
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
IUPAC Name (2R,5S,9R,13S,15S)-15-hydroxy-6-[(E,2S,5R)-5-hydroxy-2-methoxyhex-3-en-2-yl]-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H38O4/c1-16(27)9-12-26(3,30-4)24-8-7-22-21-15-23(29)18-13-17(5-6-19(28)14-18)20(21)10-11-25(22,24)2/h5,9,12,15-16,18-20,22,24,27-28H,6-8,10-11,13-14H2,1-4H3/b12-9+/t16-,18+,19+,20-,22+,24?,25+,26+/m1/s1
InChI Key JLTZJSMHAJUVNI-FWYWDFRJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H38O4
Molecular Weight 414.60 g/mol
Exact Mass 414.27700969 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 2.90
Atomic LogP (AlogP) 4.37
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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(2R,5S,9R,13S,15S)-15-hydroxy-6-[(E,2S,5R)-5-hydroxy-2-methoxyhex-3-en-2-yl]-5-methyltetracyclo[11.4.1.02,10.05,9]octadeca-1(17),10-dien-12-one
(2R,5S,9R,13S,15S)-15-hydroxy-6-((E,2S,5R)-5-hydroxy-2-methoxyhex-3-en-2-yl)-5-methyltetracyclo(11.4.1.02,10.05,9)octadeca-1(17),10-dien-12-one
RefChem:89597
CHEBI:222149

2D Structure

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2D Structure of 20-O-Methylcyclocitrinol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9930 99.30%
Caco-2 + 0.5187 51.87%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6805 68.05%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8689 86.89%
OATP1B3 inhibitior + 0.9476 94.76%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8461 84.61%
P-glycoprotein inhibitior - 0.6371 63.71%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7056 70.56%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8814 88.14%
CYP3A4 inhibition - 0.8432 84.32%
CYP2C9 inhibition - 0.6659 66.59%
CYP2C19 inhibition - 0.8516 85.16%
CYP2D6 inhibition - 0.9320 93.20%
CYP1A2 inhibition - 0.5256 52.56%
CYP2C8 inhibition + 0.4748 47.48%
CYP inhibitory promiscuity - 0.9014 90.14%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6121 61.21%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9789 97.89%
Skin irritation + 0.6252 62.52%
Skin corrosion - 0.9597 95.97%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4353 43.53%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.7569 75.69%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8233 82.33%
Acute Oral Toxicity (c) III 0.5229 52.29%
Estrogen receptor binding + 0.8699 86.99%
Androgen receptor binding + 0.7046 70.46%
Thyroid receptor binding + 0.7876 78.76%
Glucocorticoid receptor binding + 0.8786 87.86%
Aromatase binding + 0.6270 62.70%
PPAR gamma - 0.5121 51.21%
Honey bee toxicity - 0.6351 63.51%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9702 97.02%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.15% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.30% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.85% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.59% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.61% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.33% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.91% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.89% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 91.27% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.85% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.96% 95.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.90% 85.31%
CHEMBL240 Q12809 HERG 88.66% 89.76%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.56% 93.56%
CHEMBL1902 P62942 FK506-binding protein 1A 86.17% 97.05%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.14% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.16% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.20% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.09% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.80% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.63% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.58% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.40% 93.03%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 82.27% 94.97%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.07% 82.69%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.00% 91.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.55% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.41% 99.23%
CHEMBL1871 P10275 Androgen Receptor 80.83% 96.43%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.46% 97.33%

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 25017179
LOTUS LTS0214928
wikiData Q77506407