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Cimiracemoside O

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 30f96d81-1b83-48bb-8102-49f1040ce50b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [(1R,1'R,3'R,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H58O12/c1-18-13-39(31-36(8,50-31)32(44)51-39)49-21-14-34(6)24-10-9-23-33(4,5)25(48-30-29(43)28(42)22(16-45-30)46-19(2)40)11-12-37(23)17-38(24,37)15-26(47-20(3)41)35(34,7)27(18)21/h18,21-32,42-44H,9-17H2,1-8H3/t18-,21+,22-,23+,24+,25+,26-,27+,28+,29-,30+,31+,32?,34+,35-,36-,37-,38+,39-/m1/s1
InChI Key PGTPUTFNHDMKJT-YNHOCJQGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H58O12
Molecular Weight 718.90 g/mol
Exact Mass 718.39282728 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.60
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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Cimiracemoside O, (-)-
UNII-E66B685OU2
E66B685OU2
473554-79-9
beta-D-Xylopyranoside, (3beta,12beta,16beta,23R,24S,25R)-12-(acetyloxy)-16,23:23,26:24,25-triepoxy-26-hydroxy-9,19-cyclolanostan-3-yl, 4-acetate
Q27276924
.BETA.-D-XYLOPYRANOSIDE, (3.BETA.,12.BETA.,16.BETA.,23R,24S,25R)-12-(ACETYLOXY)-16,23:23,26:24,25-TRIEPOXY-26-HYDROXY-9,19-CYCLOLANOSTAN-3-YL, 4-ACETATE

2D Structure

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2D Structure of Cimiracemoside O

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8391 83.91%
Caco-2 - 0.8671 86.71%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8474 84.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8438 84.38%
OATP1B3 inhibitior + 0.9109 91.09%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.5803 58.03%
P-glycoprotein inhibitior + 0.7766 77.66%
P-glycoprotein substrate + 0.5610 56.10%
CYP3A4 substrate + 0.7360 73.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8726 87.26%
CYP3A4 inhibition - 0.8357 83.57%
CYP2C9 inhibition - 0.7614 76.14%
CYP2C19 inhibition - 0.8224 82.24%
CYP2D6 inhibition - 0.9489 94.89%
CYP1A2 inhibition - 0.8047 80.47%
CYP2C8 inhibition + 0.7607 76.07%
CYP inhibitory promiscuity - 0.9730 97.30%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6268 62.68%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9128 91.28%
Skin irritation - 0.6878 68.78%
Skin corrosion - 0.9189 91.89%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3867 38.67%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.7540 75.40%
skin sensitisation - 0.8900 89.00%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.5960 59.60%
Acute Oral Toxicity (c) I 0.3619 36.19%
Estrogen receptor binding + 0.6201 62.01%
Androgen receptor binding + 0.7507 75.07%
Thyroid receptor binding - 0.5755 57.55%
Glucocorticoid receptor binding + 0.7125 71.25%
Aromatase binding + 0.6953 69.53%
PPAR gamma + 0.7365 73.65%
Honey bee toxicity - 0.6195 61.95%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5345 53.45%
Fish aquatic toxicity + 0.9754 97.54%

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 96.73% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.35% 96.09%
CHEMBL204 P00734 Thrombin 93.53% 96.01%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 92.96% 95.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.82% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.36% 89.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.68% 98.75%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.10% 96.21%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.72% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 86.62% 91.19%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 85.60% 97.31%
CHEMBL2581 P07339 Cathepsin D 85.29% 98.95%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 84.41% 83.65%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.91% 96.61%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.43% 100.00%
CHEMBL5028 O14672 ADAM10 83.04% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.68% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.65% 97.28%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.20% 96.47%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.55% 94.08%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.53% 95.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.19% 91.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.99% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.84% 97.09%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.72% 98.99%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.44% 91.07%
CHEMBL259 P32245 Melanocortin receptor 4 80.24% 95.38%

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.
Actaea racemosa

Cross-Links

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PubChem 91827003
LOTUS LTS0144014
wikiData Q27276924