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Deoxyactein, 27-

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 376c750f-5c6f-4b14-a785-b4fee4f66692
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (2S,3R,4S,5R)-2-[(1S,1'S,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,21'R)-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]-18'-yl]oxyoxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H54O8/c1-18-13-35(28-32(6,43-28)17-40-35)42-20-14-31(5)22-8-7-21-29(2,3)23(41-27-26(38)25(37)19(36)15-39-27)9-10-33(21)16-34(22,33)12-11-30(31,4)24(18)20/h18-28,36-38H,7-17H2,1-6H3/t18-,19-,20+,21+,22+,23?,24+,25+,26-,27+,28+,30-,31+,32+,33-,34+,35?/m1/s1
InChI Key WVBIHCZLQLOHQK-HHSHHWMESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H54O8
Molecular Weight 602.80 g/mol
Exact Mass 602.38186868 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.17
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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NCGC00091906-01
Deoxyactein, 27-(23-EPI-26-Deoxyactein)
(2S,3R,4S,5R)-2-{[(4aR,5'S,5aS,7aR,7bR,10R,11aS,12aS,12bS,14aR)-1,1,5',7a,8,12a-hexamethylhexadecahydro-2H-spiro[cyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]pyran-10,2'-[3,6]dioxabicyclo[3.1.0]hexan]-2-yl]oxy}tetrahydro-2H-pyran-3,4,5-triol

2D Structure

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2D Structure of Deoxyactein, 27-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6614 66.14%
Caco-2 - 0.8285 82.85%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.6214 62.14%
OATP2B1 inhibitior - 0.5798 57.98%
OATP1B1 inhibitior + 0.8584 85.84%
OATP1B3 inhibitior + 0.9383 93.83%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.9142 91.42%
P-glycoprotein inhibitior + 0.6997 69.97%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7152 71.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8215 82.15%
CYP3A4 inhibition - 0.9242 92.42%
CYP2C9 inhibition - 0.7864 78.64%
CYP2C19 inhibition - 0.8002 80.02%
CYP2D6 inhibition - 0.9347 93.47%
CYP1A2 inhibition - 0.8695 86.95%
CYP2C8 inhibition + 0.7126 71.26%
CYP inhibitory promiscuity - 0.9723 97.23%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6102 61.02%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9149 91.49%
Skin irritation - 0.7152 71.52%
Skin corrosion - 0.9359 93.59%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3664 36.64%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.7716 77.16%
skin sensitisation - 0.8792 87.92%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.6235 62.35%
Acute Oral Toxicity (c) I 0.5435 54.35%
Estrogen receptor binding - 0.6920 69.20%
Androgen receptor binding + 0.7696 76.96%
Thyroid receptor binding - 0.5711 57.11%
Glucocorticoid receptor binding + 0.6254 62.54%
Aromatase binding + 0.6814 68.14%
PPAR gamma + 0.5897 58.97%
Honey bee toxicity - 0.6784 67.84%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8930 89.30%

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 96.36% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.96% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.39% 92.94%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.10% 96.77%
CHEMBL325 Q13547 Histone deacetylase 1 90.52% 95.92%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.71% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.60% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.28% 100.00%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 87.70% 98.99%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.36% 92.88%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.16% 98.75%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 86.79% 94.78%
CHEMBL2243 O00519 Anandamide amidohydrolase 86.18% 97.53%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.78% 92.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.75% 95.89%
CHEMBL259 P32245 Melanocortin receptor 4 85.29% 95.38%
CHEMBL204 P00734 Thrombin 84.59% 96.01%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.40% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.06% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.90% 97.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.58% 82.69%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.15% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.85% 95.50%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.69% 100.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.61% 97.47%
CHEMBL340 P08684 Cytochrome P450 3A4 81.59% 91.19%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.42% 91.24%

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 6537501
LOTUS LTS0040183
wikiData Q105313435