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[(1S,1'R,3'R,4S,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-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

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 82a03cb4-30bf-43cf-b372-b012ec0d6cb6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [(1S,1'R,3'R,4S,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-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) CC1CC2(C3C(O3)(CO2)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)O)OC(=O)C)C
SMILES (Isomeric) C[C@@H]1C[C@@]2([C@@H]3[C@@](O3)(CO2)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O)OC(=O)C)C
InChI InChI=1S/C32H48O6/c1-17-12-32(25-28(6,38-25)16-35-32)37-19-13-27(5)21-9-8-20-26(3,4)22(34)10-11-30(20)15-31(21,30)14-23(36-18(2)33)29(27,7)24(17)19/h17,19-25,34H,8-16H2,1-7H3/t17-,19+,20+,21+,22+,23-,24+,25+,27+,28+,29-,30-,31+,32+/m1/s1
InChI Key ASEIXYLDNILDGO-MVVHGWGJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H48O6
Molecular Weight 528.70 g/mol
Exact Mass 528.34508925 g/mol
Topological Polar Surface Area (TPSA) 77.50 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.25
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,1'R,3'R,4S,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9576 95.76%
Caco-2 - 0.6497 64.97%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7624 76.24%
OATP2B1 inhibitior - 0.7126 71.26%
OATP1B1 inhibitior + 0.8480 84.80%
OATP1B3 inhibitior + 0.8414 84.14%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.6332 63.32%
P-glycoprotein inhibitior + 0.5936 59.36%
P-glycoprotein substrate - 0.6301 63.01%
CYP3A4 substrate + 0.7155 71.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8597 85.97%
CYP3A4 inhibition - 0.7505 75.05%
CYP2C9 inhibition - 0.6788 67.88%
CYP2C19 inhibition - 0.7626 76.26%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.8025 80.25%
CYP2C8 inhibition + 0.6871 68.71%
CYP inhibitory promiscuity - 0.9686 96.86%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6252 62.52%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9137 91.37%
Skin irritation - 0.6609 66.09%
Skin corrosion - 0.9308 93.08%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4649 46.49%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.7238 72.38%
skin sensitisation - 0.8717 87.17%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.6250 62.50%
Acute Oral Toxicity (c) I 0.3683 36.83%
Estrogen receptor binding + 0.7113 71.13%
Androgen receptor binding + 0.7630 76.30%
Thyroid receptor binding + 0.5571 55.71%
Glucocorticoid receptor binding + 0.7169 71.69%
Aromatase binding + 0.7560 75.60%
PPAR gamma + 0.6446 64.46%
Honey bee toxicity - 0.6638 66.38%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5445 54.45%
Fish aquatic toxicity + 0.9392 93.92%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.19% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.82% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 94.36% 91.19%
CHEMBL204 P00734 Thrombin 89.92% 96.01%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.48% 96.61%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.47% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.22% 89.00%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 87.02% 98.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.11% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.73% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.04% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.15% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.33% 85.14%
CHEMBL5028 O14672 ADAM10 82.16% 97.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.14% 92.94%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.77% 89.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.74% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 80.66% 92.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.60% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.55% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.06% 93.00%

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 cimicifuga
Actaea yunnanensis

Cross-Links

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PubChem 162889709
LOTUS LTS0231182
wikiData Q104917769