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Anicequol

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 2174c061-ab57-4a34-abea-cc999a8ff68e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name [(3S,5S,7R,8S,9S,10R,11S,13S,14S,16S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,7,11-trihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILES (Canonical) CC(C)C(C)C=CC(C)C1C(CC2C1(CC(C3C2C(C(=O)C4C3(CCC(C4)O)C)O)O)C)OC(=O)C
SMILES (Isomeric) C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1[C@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2[C@H](C(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C)OC(=O)C
InChI InChI=1S/C30H48O6/c1-15(2)16(3)8-9-17(4)25-23(36-18(5)31)13-20-24-26(22(33)14-30(20,25)7)29(6)11-10-19(32)12-21(29)27(34)28(24)35/h8-9,15-17,19-26,28,32-33,35H,10-14H2,1-7H3/b9-8+/t16-,17+,19-,20-,21+,22-,23-,24-,25-,26-,28+,29-,30-/m0/s1
InChI Key LWMKDRSIMLTGDK-TZEVRYHJSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O6
Molecular Weight 504.70 g/mol
Exact Mass 504.34508925 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.15
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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CHEMBL1770668
DTXSID201045471
163565-48-8
Q15410277
[(3S,5S,7R,8S,9S,10R,11S,13S,14S,16S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,7,11-trihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

2D Structure

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2D Structure of Anicequol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9868 98.68%
Caco-2 - 0.7068 70.68%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8645 86.45%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8273 82.73%
OATP1B3 inhibitior - 0.2171 21.71%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8071 80.71%
BSEP inhibitior + 0.7315 73.15%
P-glycoprotein inhibitior - 0.4377 43.77%
P-glycoprotein substrate - 0.5662 56.62%
CYP3A4 substrate + 0.7328 73.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8642 86.42%
CYP3A4 inhibition - 0.7683 76.83%
CYP2C9 inhibition - 0.9007 90.07%
CYP2C19 inhibition - 0.8563 85.63%
CYP2D6 inhibition - 0.9674 96.74%
CYP1A2 inhibition - 0.8200 82.00%
CYP2C8 inhibition - 0.6064 60.64%
CYP inhibitory promiscuity - 0.9593 95.93%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6834 68.34%
Eye corrosion - 0.9938 99.38%
Eye irritation - 0.9442 94.42%
Skin irritation + 0.6583 65.83%
Skin corrosion - 0.9447 94.47%
Ames mutagenesis - 0.7107 71.07%
Human Ether-a-go-go-Related Gene inhibition - 0.3669 36.69%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5501 55.01%
skin sensitisation - 0.7728 77.28%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.5652 56.52%
Acute Oral Toxicity (c) III 0.5306 53.06%
Estrogen receptor binding + 0.7960 79.60%
Androgen receptor binding + 0.6995 69.95%
Thyroid receptor binding - 0.5357 53.57%
Glucocorticoid receptor binding + 0.6389 63.89%
Aromatase binding + 0.5747 57.47%
PPAR gamma - 0.4948 49.48%
Honey bee toxicity - 0.6832 68.32%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9958 99.58%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.25% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.51% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.24% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.19% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.76% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.69% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 91.29% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 89.45% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.18% 97.09%
CHEMBL2581 P07339 Cathepsin D 88.00% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 87.56% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.46% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.17% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.83% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.55% 95.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.46% 95.71%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.66% 94.08%
CHEMBL1937 Q92769 Histone deacetylase 2 83.92% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.22% 97.14%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.64% 94.23%
CHEMBL5028 O14672 ADAM10 81.85% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.43% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.36% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.17% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.02% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.29% 99.23%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 80.11% 94.97%

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.
Callicarpa pilosissima

Cross-Links

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PubChem 10413810
NPASS NPC29705
LOTUS LTS0201942
wikiData Q15410277