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[(3S,6R)-2,3-dimethyl-6-[(3S,4S,5R,8S,9S,10R,13R,14S,17R)-3,4,5-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] 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 7500bf91-c236-4082-841a-49b2565d44d4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name [(3S,6R)-2,3-dimethyl-6-[(3S,4S,5R,8S,9S,10R,13R,14S,17R)-3,4,5-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
SMILES (Canonical) CC(CCC(C)C(C)(C)OC(=O)C)C1CCC2C1(CCC3C2CC(=O)C4(C3(CCC(C4O)O)C)O)C
SMILES (Isomeric) C[C@H](CC[C@H](C)C(C)(C)OC(=O)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@]4([C@@]3(CC[C@@H]([C@@H]4O)O)C)O)C
InChI InChI=1S/C30H50O6/c1-17(8-9-18(2)27(4,5)36-19(3)31)21-10-11-22-20-16-25(33)30(35)26(34)24(32)13-15-29(30,7)23(20)12-14-28(21,22)6/h17-18,20-24,26,32,34-35H,8-16H2,1-7H3/t17-,18+,20+,21-,22+,23+,24+,26+,28-,29-,30+/m1/s1
InChI Key DNMWTSUKIAIXJZ-CRDXYJJESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O6
Molecular Weight 506.70 g/mol
Exact Mass 506.36073931 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 4.67
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3S,6R)-2,3-dimethyl-6-[(3S,4S,5R,8S,9S,10R,13R,14S,17R)-3,4,5-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9248 92.48%
Caco-2 - 0.7461 74.61%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8083 80.83%
OATP2B1 inhibitior - 0.5635 56.35%
OATP1B1 inhibitior + 0.8625 86.25%
OATP1B3 inhibitior + 0.8559 85.59%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.6182 61.82%
P-glycoprotein inhibitior - 0.4430 44.30%
P-glycoprotein substrate - 0.5790 57.90%
CYP3A4 substrate + 0.7467 74.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8554 85.54%
CYP3A4 inhibition - 0.7646 76.46%
CYP2C9 inhibition - 0.8360 83.60%
CYP2C19 inhibition - 0.8010 80.10%
CYP2D6 inhibition - 0.9693 96.93%
CYP1A2 inhibition - 0.8462 84.62%
CYP2C8 inhibition - 0.6839 68.39%
CYP inhibitory promiscuity - 0.9714 97.14%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.7404 74.04%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9375 93.75%
Skin irritation + 0.5535 55.35%
Skin corrosion - 0.9328 93.28%
Ames mutagenesis - 0.6978 69.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6703 67.03%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5342 53.42%
skin sensitisation - 0.8670 86.70%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7445 74.45%
Acute Oral Toxicity (c) I 0.3975 39.75%
Estrogen receptor binding + 0.6544 65.44%
Androgen receptor binding + 0.7992 79.92%
Thyroid receptor binding + 0.5265 52.65%
Glucocorticoid receptor binding + 0.7014 70.14%
Aromatase binding + 0.7242 72.42%
PPAR gamma - 0.5686 56.86%
Honey bee toxicity - 0.6112 61.12%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9888 98.88%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.34% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.65% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.29% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.81% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.80% 94.45%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 93.90% 93.04%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.79% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.16% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.09% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.28% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.33% 100.00%
CHEMBL3837 P07711 Cathepsin L 85.89% 96.61%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.88% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.68% 93.56%
CHEMBL2996 Q05655 Protein kinase C delta 85.25% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.09% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.71% 99.23%
CHEMBL1902 P62942 FK506-binding protein 1A 83.00% 97.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.18% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.17% 89.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.05% 86.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.91% 85.31%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.57% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 80.05% 91.19%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 14584081
LOTUS LTS0016913
wikiData Q104985643