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Anhydroscymnol

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 c7d3c378-e5c8-496c-b516-8ced35d786d9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-4-[(2R)-3-(hydroxymethyl)oxetan-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H46O5/c1-15(4-7-23-16(13-28)14-32-23)19-5-6-20-25-21(12-24(31)27(19,20)3)26(2)9-8-18(29)10-17(26)11-22(25)30/h15-25,28-31H,4-14H2,1-3H3/t15-,16?,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1
InChI Key PRQADQZRIHRYCH-OOQSZNCVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H46O5
Molecular Weight 450.70 g/mol
Exact Mass 450.33452456 g/mol
Topological Polar Surface Area (TPSA) 90.20 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.37
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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567-68-0
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-4-[(2R)-3-(hydroxymethyl)oxetan-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
24,26-Epoxy-5beta-cholestane-3alpha,7alpha,12alpha,27-tetrol
Cholestane-3,7,12,26-tetrol, 24,27-epoxy-, (3alpha,5beta,7alpha,12alpha,24R)-
DTXSID50972142
24,27-Epoxycholestane-3,7,12,26-tetrol

2D Structure

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2D Structure of Anhydroscymnol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9582 95.82%
Caco-2 - 0.7579 75.79%
Blood Brain Barrier + 0.5635 56.35%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.5110 51.10%
OATP2B1 inhibitior - 0.5788 57.88%
OATP1B1 inhibitior + 0.7622 76.22%
OATP1B3 inhibitior + 0.9420 94.20%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6710 67.10%
BSEP inhibitior - 0.7912 79.12%
P-glycoprotein inhibitior - 0.6169 61.69%
P-glycoprotein substrate + 0.6037 60.37%
CYP3A4 substrate + 0.7338 73.38%
CYP2C9 substrate - 0.6165 61.65%
CYP2D6 substrate - 0.6979 69.79%
CYP3A4 inhibition - 0.7171 71.71%
CYP2C9 inhibition - 0.8199 81.99%
CYP2C19 inhibition - 0.8100 81.00%
CYP2D6 inhibition - 0.9523 95.23%
CYP1A2 inhibition - 0.8193 81.93%
CYP2C8 inhibition + 0.4506 45.06%
CYP inhibitory promiscuity - 0.9401 94.01%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5473 54.73%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9247 92.47%
Skin irritation - 0.6800 68.00%
Skin corrosion - 0.9515 95.15%
Ames mutagenesis + 0.5332 53.32%
Human Ether-a-go-go-Related Gene inhibition - 0.4731 47.31%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5715 57.15%
skin sensitisation - 0.8946 89.46%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6477 64.77%
Acute Oral Toxicity (c) III 0.5244 52.44%
Estrogen receptor binding + 0.5884 58.84%
Androgen receptor binding + 0.7096 70.96%
Thyroid receptor binding + 0.6538 65.38%
Glucocorticoid receptor binding + 0.6675 66.75%
Aromatase binding + 0.6154 61.54%
PPAR gamma + 0.5271 52.71%
Honey bee toxicity - 0.7119 71.19%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.7992 79.92%

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
CHEMBL226 P30542 Adenosine A1 receptor 98.69% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.85% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.76% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.55% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.39% 91.11%
CHEMBL237 P41145 Kappa opioid receptor 92.43% 98.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.46% 94.45%
CHEMBL242 Q92731 Estrogen receptor beta 91.13% 98.35%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.81% 96.61%
CHEMBL220 P22303 Acetylcholinesterase 89.80% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.59% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.89% 89.05%
CHEMBL206 P03372 Estrogen receptor alpha 87.65% 97.64%
CHEMBL2996 Q05655 Protein kinase C delta 87.34% 97.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.88% 95.89%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.73% 98.05%
CHEMBL221 P23219 Cyclooxygenase-1 85.69% 90.17%
CHEMBL4040 P28482 MAP kinase ERK2 85.67% 83.82%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 85.40% 98.46%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 85.37% 92.78%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.21% 95.58%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.37% 95.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.24% 90.08%
CHEMBL2581 P07339 Cathepsin D 82.50% 98.95%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 82.39% 92.50%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.38% 85.31%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.18% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.10% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.53% 89.00%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 81.50% 96.03%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.00% 95.00%

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.
There are no matching plants.

Cross-Links

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PubChem 6453386
LOTUS LTS0075743
wikiData Q104918203