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alisol C 23-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 514fbe58-785c-4bd4-a7af-15527fa5f453
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] acetate
SMILES (Canonical) CC(CC(C1C(O1)(C)C)OC(=O)C)C2=C3CC(C4C5(CCC(=O)C(C5CCC4(C3(CC2=O)C)C)(C)C)C)O
SMILES (Isomeric) C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C2=C3C[C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2=O)C)C)(C)C)C)O
InChI InChI=1S/C32H48O6/c1-17(14-22(37-18(2)33)27-29(5,6)38-27)25-19-15-20(34)26-30(7)12-11-24(36)28(3,4)23(30)10-13-31(26,8)32(19,9)16-21(25)35/h17,20,22-23,26-27,34H,10-16H2,1-9H3/t17-,20+,22+,23+,26+,27-,30+,31+,32+/m1/s1
InChI Key KOOCQNIPRJEMDH-QSKXMHMESA-N
Popularity 7 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) 93.20 Ų
XlogP 4.50
Atomic LogP (AlogP) 5.59
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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Alisol C 23-acetate
26575-93-9
TF3DV2XK24
[(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] acetate
((1S,3R)-1-((2R)-3,3-dimethyloxiran-2-yl)-3-((5R,8S,9S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3,16-dioxo-2,5,6,7,9,11,12,15-octahydro-1H-cyclopenta(a)phenanthren-17-yl)butyl) acetate
RefChem:26911
Alisol C (23-acetate)
23-Acetyl alisol C
23-O-Acetylalisol C
Alisol C 23-monoacetate
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of alisol C 23-acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9841 98.41%
Caco-2 - 0.7018 70.18%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7512 75.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8063 80.63%
OATP1B3 inhibitior + 0.8647 86.47%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.7876 78.76%
P-glycoprotein inhibitior + 0.7011 70.11%
P-glycoprotein substrate - 0.5455 54.55%
CYP3A4 substrate + 0.6978 69.78%
CYP2C9 substrate - 0.8007 80.07%
CYP2D6 substrate - 0.8953 89.53%
CYP3A4 inhibition - 0.5753 57.53%
CYP2C9 inhibition - 0.7414 74.14%
CYP2C19 inhibition - 0.8153 81.53%
CYP2D6 inhibition - 0.9323 93.23%
CYP1A2 inhibition - 0.7266 72.66%
CYP2C8 inhibition + 0.5538 55.38%
CYP inhibitory promiscuity - 0.8846 88.46%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6041 60.41%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9188 91.88%
Skin irritation + 0.6401 64.01%
Skin corrosion - 0.9293 92.93%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4592 45.92%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8076 80.76%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.8063 80.63%
Acute Oral Toxicity (c) III 0.4326 43.26%
Estrogen receptor binding + 0.7382 73.82%
Androgen receptor binding + 0.7331 73.31%
Thyroid receptor binding + 0.5912 59.12%
Glucocorticoid receptor binding + 0.7572 75.72%
Aromatase binding + 0.7652 76.52%
PPAR gamma + 0.5785 57.85%
Honey bee toxicity - 0.7314 73.14%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9926 99.26%

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 98.14% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.54% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.44% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.59% 94.45%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 90.96% 93.04%
CHEMBL3837 P07711 Cathepsin L 89.33% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.14% 93.56%
CHEMBL259 P32245 Melanocortin receptor 4 88.31% 95.38%
CHEMBL204 P00734 Thrombin 88.15% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.76% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.78% 82.69%
CHEMBL1937 Q92769 Histone deacetylase 2 84.37% 94.75%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.72% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.45% 94.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.05% 97.50%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 82.74% 92.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.63% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.33% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.23% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.70% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.66% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.35% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 80.27% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.08% 95.56%

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.
There are no matching plants.

Cross-Links

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PubChem 14036813
NPASS NPC287105