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(2R,3S,9S,12R,14S,17R,19R,22S)-22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol

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 8b16fe7c-e66a-4a37-b665-eb53689aab33
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (2R,3S,9S,12R,14S,17R,19R,22S)-22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
SMILES (Canonical) CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)O)C)O2)C(C)(C)OC
SMILES (Isomeric) C[C@@H]1CC2[C@H](OC3(C1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C(C7CCC6[C@@]4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)OC
InChI InChI=1S/C31H50O5/c1-17-15-18-23(26(4,5)34-8)36-31(35-18)22(17)27(6)13-14-30-16-29(30)12-11-21(32)25(2,3)19(29)9-10-20(30)28(27,7)24(31)33/h17-24,32-33H,9-16H2,1-8H3/t17-,18?,19?,20?,21+,22?,23+,24-,27-,28-,29-,30+,31?/m1/s1
InChI Key ZBGCVOZXXHKPFL-CVHRWIHWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50O5
Molecular Weight 502.70 g/mol
Exact Mass 502.36582469 g/mol
Topological Polar Surface Area (TPSA) 68.20 Ų
XlogP 5.80
Atomic LogP (AlogP) 5.31
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3S,9S,12R,14S,17R,19R,22S)-22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9291 92.91%
Caco-2 - 0.6216 62.16%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6100 61.00%
OATP2B1 inhibitior - 0.5766 57.66%
OATP1B1 inhibitior + 0.8900 89.00%
OATP1B3 inhibitior + 0.8490 84.90%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior - 0.6952 69.52%
P-glycoprotein inhibitior - 0.5938 59.38%
P-glycoprotein substrate - 0.5957 59.57%
CYP3A4 substrate + 0.6860 68.60%
CYP2C9 substrate - 0.8097 80.97%
CYP2D6 substrate - 0.7525 75.25%
CYP3A4 inhibition - 0.8217 82.17%
CYP2C9 inhibition - 0.7898 78.98%
CYP2C19 inhibition - 0.7965 79.65%
CYP2D6 inhibition - 0.9365 93.65%
CYP1A2 inhibition - 0.7454 74.54%
CYP2C8 inhibition + 0.6455 64.55%
CYP inhibitory promiscuity - 0.9481 94.81%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5613 56.13%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9000 90.00%
Skin irritation - 0.6556 65.56%
Skin corrosion - 0.9150 91.50%
Ames mutagenesis - 0.5962 59.62%
Human Ether-a-go-go-Related Gene inhibition - 0.5921 59.21%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6216 62.16%
skin sensitisation - 0.8622 86.22%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.6217 62.17%
Acute Oral Toxicity (c) I 0.4415 44.15%
Estrogen receptor binding + 0.6597 65.97%
Androgen receptor binding + 0.7488 74.88%
Thyroid receptor binding + 0.6207 62.07%
Glucocorticoid receptor binding + 0.6728 67.28%
Aromatase binding + 0.7607 76.07%
PPAR gamma + 0.5775 57.75%
Honey bee toxicity - 0.6896 68.96%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.8674 86.74%

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 99.15% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.85% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.69% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.35% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.18% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.42% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.70% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.70% 97.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.92% 96.61%
CHEMBL2996 Q05655 Protein kinase C delta 88.34% 97.79%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 87.54% 98.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.04% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.19% 92.88%
CHEMBL206 P03372 Estrogen receptor alpha 84.57% 97.64%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.96% 91.03%
CHEMBL1937 Q92769 Histone deacetylase 2 82.77% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.74% 94.45%
CHEMBL3837 P07711 Cathepsin L 82.54% 96.61%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.47% 89.34%
CHEMBL1871 P10275 Androgen Receptor 82.16% 96.43%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.77% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.54% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.48% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.78% 97.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.64% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 80.24% 91.19%
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 simplex

Cross-Links

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PubChem 5319557
NPASS NPC100811