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26-Deoxyactein

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 5af30414-396f-4d7c-9ea9-675ba9a852e4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[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)OC9C(C(C(CO9)O)O)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[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C
InChI InChI=1S/C37H56O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h18,20-30,39-41H,8-17H2,1-7H3/t18-,20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,32+,33-,34-,35-,36+,37+/m1/s1
InChI Key GCMGJWLOGKSUGX-RBKCHLQLSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C37H56O10
Molecular Weight 660.80 g/mol
Exact Mass 660.38734798 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.71
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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26-Deoxyactein
264624-38-6
26-deoxy-actein
UNII-2D5AUV13AX
2D5AUV13AX
DTXSID20181062
[(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[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
beta-d-Xylopyranoside, (3beta,12beta,16beta,23S,24R,25R)-12-(acetyloxy)-16,23:23,26:24,25-triepoxy-9,19-cyclolanostan-3-yl
SCHEMBL564106
CHEBI:70242
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 26-Deoxyactein

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7308 73.08%
Caco-2 - 0.8464 84.64%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7127 71.27%
OATP2B1 inhibitior - 0.7254 72.54%
OATP1B1 inhibitior + 0.8253 82.53%
OATP1B3 inhibitior + 0.9392 93.92%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.7665 76.65%
P-glycoprotein inhibitior + 0.7557 75.57%
P-glycoprotein substrate + 0.5499 54.99%
CYP3A4 substrate + 0.7351 73.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8768 87.68%
CYP3A4 inhibition - 0.8722 87.22%
CYP2C9 inhibition - 0.7924 79.24%
CYP2C19 inhibition - 0.8133 81.33%
CYP2D6 inhibition - 0.9370 93.70%
CYP1A2 inhibition - 0.8755 87.55%
CYP2C8 inhibition + 0.7590 75.90%
CYP inhibitory promiscuity - 0.9774 97.74%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6246 62.46%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9159 91.59%
Skin irritation - 0.6939 69.39%
Skin corrosion - 0.9330 93.30%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4355 43.55%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.7665 76.65%
skin sensitisation - 0.8806 88.06%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity + 0.4674 46.74%
Acute Oral Toxicity (c) I 0.5048 50.48%
Estrogen receptor binding - 0.5340 53.40%
Androgen receptor binding + 0.7601 76.01%
Thyroid receptor binding - 0.6055 60.55%
Glucocorticoid receptor binding + 0.6516 65.16%
Aromatase binding + 0.6832 68.32%
PPAR gamma + 0.6648 66.48%
Honey bee toxicity - 0.6414 64.14%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5345 53.45%
Fish aquatic toxicity + 0.9239 92.39%

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 97.68% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.48% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 93.53% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.46% 85.14%
CHEMBL204 P00734 Thrombin 92.12% 96.01%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.17% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.89% 89.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.07% 82.69%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.80% 91.24%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.79% 98.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.59% 96.77%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 85.94% 83.65%
CHEMBL325 Q13547 Histone deacetylase 1 85.39% 95.92%
CHEMBL2581 P07339 Cathepsin D 84.93% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.78% 91.07%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 84.74% 98.99%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.69% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.60% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.54% 97.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.37% 95.71%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.30% 92.94%
CHEMBL5028 O14672 ADAM10 83.87% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 83.57% 92.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.28% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.02% 89.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.88% 95.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.53% 93.00%
CHEMBL259 P32245 Melanocortin receptor 4 81.52% 95.38%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.30% 94.80%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.29% 86.33%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.24% 97.47%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.80% 92.88%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.53% 82.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.09% 95.89%

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 dahurica
Actaea racemosa
Actaea simplex

Cross-Links

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PubChem 10974362
NPASS NPC177607
LOTUS LTS0270146
wikiData Q27138580