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[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(2S)-3,3-dimethyloxiran-2-yl]-10,11,18-trihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl] acetate

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 f7daf643-4680-4572-9065-b125e85749ab
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(2S)-3,3-dimethyloxiran-2-yl]-10,11,18-trihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H50O7/c1-17-15-31(37-18(2)33,24-26(5,6)38-24)39-32(36)22(17)27(7)13-14-30-16-29(30)12-11-21(34)25(3,4)19(29)9-10-20(30)28(27,8)23(32)35/h17,19-24,34-36H,9-16H2,1-8H3/t17-,19+,20+,21+,22-,23-,24+,27-,28-,29-,30+,31+,32+/m1/s1
InChI Key CRQUGDBXMIYBOD-YXIWQXKYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H50O7
Molecular Weight 546.70 g/mol
Exact Mass 546.35565393 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.55
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(2S)-3,3-dimethyloxiran-2-yl]-10,11,18-trihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9133 91.33%
Caco-2 - 0.7588 75.88%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7497 74.97%
OATP2B1 inhibitior - 0.5768 57.68%
OATP1B1 inhibitior + 0.8920 89.20%
OATP1B3 inhibitior + 0.8309 83.09%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8358 83.58%
BSEP inhibitior + 0.6453 64.53%
P-glycoprotein inhibitior - 0.4492 44.92%
P-glycoprotein substrate - 0.6108 61.08%
CYP3A4 substrate + 0.6955 69.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8544 85.44%
CYP3A4 inhibition - 0.7161 71.61%
CYP2C9 inhibition - 0.7935 79.35%
CYP2C19 inhibition - 0.7891 78.91%
CYP2D6 inhibition - 0.9488 94.88%
CYP1A2 inhibition - 0.7906 79.06%
CYP2C8 inhibition + 0.5667 56.67%
CYP inhibitory promiscuity - 0.9773 97.73%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6462 64.62%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9160 91.60%
Skin irritation - 0.6118 61.18%
Skin corrosion - 0.9146 91.46%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4016 40.16%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.7424 74.24%
skin sensitisation - 0.8580 85.80%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5944 59.44%
Acute Oral Toxicity (c) I 0.3742 37.42%
Estrogen receptor binding + 0.6367 63.67%
Androgen receptor binding + 0.7789 77.89%
Thyroid receptor binding + 0.5336 53.36%
Glucocorticoid receptor binding + 0.6922 69.22%
Aromatase binding + 0.7217 72.17%
PPAR gamma + 0.6217 62.17%
Honey bee toxicity - 0.5744 57.44%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5655 56.55%
Fish aquatic toxicity + 0.9579 95.79%

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 94.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.68% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.16% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 92.81% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.38% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.20% 97.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.61% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.28% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.98% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.93% 96.77%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.20% 96.38%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.45% 96.61%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.13% 89.34%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.42% 97.14%
CHEMBL2581 P07339 Cathepsin D 83.59% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.45% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.67% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 82.43% 95.93%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.18% 92.86%
CHEMBL5255 O00206 Toll-like receptor 4 81.23% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.22% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.62% 100.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.44% 99.17%

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 163010825
LOTUS LTS0182049
wikiData Q104968754