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[(1S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(2S,3R)-3-hydroxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-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 90ca3f21-32c0-414c-93af-74c68581b63b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives
IUPAC Name [(1S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(2S,3R)-3-hydroxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate
SMILES (Canonical) CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)CC(C34C)OC(=O)C)O)C)C(CC5(C(O5)(C)C)C)O
SMILES (Isomeric) C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)C[C@@H]([C@]34C)OC(=O)C)O)C)[C@@H](C[C@]5(C(O5)(C)C)C)O
InChI InChI=1S/C30H46O6/c1-16(24(34)15-29(6)27(3,4)36-29)20-8-9-21-26-22(10-11-28(20,21)5)30(7)18(13-23(26)33)12-19(32)14-25(30)35-17(2)31/h12,16,20-26,33-34H,8-11,13-15H2,1-7H3/t16-,20+,21-,22-,23+,24+,25-,26-,28+,29-,30-/m0/s1
InChI Key PKWPQVWQFPYZMA-SOHVUMOPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O6
Molecular Weight 502.70 g/mol
Exact Mass 502.32943918 g/mol
Topological Polar Surface Area (TPSA) 96.40 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.60
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(2S,3R)-3-hydroxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-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 + 0.9839 98.39%
Caco-2 - 0.7141 71.41%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7620 76.20%
OATP2B1 inhibitior - 0.8594 85.94%
OATP1B1 inhibitior + 0.8336 83.36%
OATP1B3 inhibitior + 0.9023 90.23%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7618 76.18%
P-glycoprotein inhibitior + 0.7081 70.81%
P-glycoprotein substrate - 0.5386 53.86%
CYP3A4 substrate + 0.7300 73.00%
CYP2C9 substrate - 0.8007 80.07%
CYP2D6 substrate - 0.8953 89.53%
CYP3A4 inhibition - 0.5242 52.42%
CYP2C9 inhibition - 0.7716 77.16%
CYP2C19 inhibition - 0.8844 88.44%
CYP2D6 inhibition - 0.9412 94.12%
CYP1A2 inhibition - 0.6874 68.74%
CYP2C8 inhibition + 0.5097 50.97%
CYP inhibitory promiscuity - 0.8263 82.63%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5931 59.31%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9527 95.27%
Skin irritation + 0.5965 59.65%
Skin corrosion - 0.9317 93.17%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4931 49.31%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.5231 52.31%
skin sensitisation - 0.7864 78.64%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.5263 52.63%
Acute Oral Toxicity (c) I 0.6202 62.02%
Estrogen receptor binding + 0.7573 75.73%
Androgen receptor binding + 0.7933 79.33%
Thyroid receptor binding + 0.5927 59.27%
Glucocorticoid receptor binding + 0.8025 80.25%
Aromatase binding + 0.7818 78.18%
PPAR gamma + 0.6131 61.31%
Honey bee toxicity - 0.7226 72.26%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5950 59.50%
Fish aquatic toxicity + 0.9947 99.47%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.73% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.44% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.28% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.29% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.16% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 93.30% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.43% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.55% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.68% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.15% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.72% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.81% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.46% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.03% 97.09%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.09% 95.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.06% 91.07%
CHEMBL5028 O14672 ADAM10 82.55% 97.50%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 81.82% 85.30%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.59% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 80.92% 91.19%
CHEMBL255 P29275 Adenosine A2b receptor 80.54% 98.59%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.52% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.35% 99.23%

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 163191154
LOTUS LTS0148972
wikiData Q105210715