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6-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-dione

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 e17198e7-96ca-4023-a94e-969363bc5a60
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-dione
SMILES (Canonical) CC1(C2C(CC3(C(C2(CCC1=O)C)CC(=O)C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)O)C
SMILES (Isomeric) CC1(C2C(CC3(C(C2(CCC1=O)C)CC(=O)C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)O)C
InChI InChI=1S/C30H48O5/c1-25(2)21(33)10-12-27(5)20-15-18(31)23-17(30(8)14-11-22(35-30)26(3,4)34)9-13-28(23,6)29(20,7)16-19(32)24(25)27/h17,19-20,22-24,32,34H,9-16H2,1-8H3
InChI Key FCAJXFJDFFPHME-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O5
Molecular Weight 488.70 g/mol
Exact Mass 488.35017463 g/mol
Topological Polar Surface Area (TPSA) 83.80 Ų
XlogP 4.00
Atomic LogP (AlogP) 5.10
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,5,6,7,9,11,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,12-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9887 98.87%
Caco-2 - 0.6265 62.65%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.8274 82.74%
OATP2B1 inhibitior - 0.7142 71.42%
OATP1B1 inhibitior + 0.8631 86.31%
OATP1B3 inhibitior + 0.9091 90.91%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6108 61.08%
BSEP inhibitior - 0.5087 50.87%
P-glycoprotein inhibitior - 0.5403 54.03%
P-glycoprotein substrate - 0.6416 64.16%
CYP3A4 substrate + 0.7143 71.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7804 78.04%
CYP3A4 inhibition - 0.6268 62.68%
CYP2C9 inhibition - 0.8508 85.08%
CYP2C19 inhibition - 0.8445 84.45%
CYP2D6 inhibition - 0.9560 95.60%
CYP1A2 inhibition - 0.8457 84.57%
CYP2C8 inhibition + 0.5253 52.53%
CYP inhibitory promiscuity - 0.9457 94.57%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6100 61.00%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9298 92.98%
Skin irritation - 0.5297 52.97%
Skin corrosion - 0.8878 88.78%
Ames mutagenesis - 0.6423 64.23%
Human Ether-a-go-go-Related Gene inhibition - 0.4223 42.23%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6268 62.68%
skin sensitisation - 0.8349 83.49%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7008 70.08%
Acute Oral Toxicity (c) III 0.4801 48.01%
Estrogen receptor binding + 0.7228 72.28%
Androgen receptor binding + 0.7437 74.37%
Thyroid receptor binding + 0.5987 59.87%
Glucocorticoid receptor binding + 0.7971 79.71%
Aromatase binding + 0.7068 70.68%
PPAR gamma + 0.5662 56.62%
Honey bee toxicity - 0.7856 78.56%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9740 97.40%

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
CHEMBL1914 P06276 Butyrylcholinesterase 95.66% 95.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.06% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.38% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.49% 100.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 89.88% 85.30%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.04% 94.45%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.96% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.29% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.22% 99.23%
CHEMBL1871 P10275 Androgen Receptor 86.97% 96.43%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.67% 97.33%
CHEMBL259 P32245 Melanocortin receptor 4 86.38% 95.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.97% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.33% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.88% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.62% 85.14%
CHEMBL1902 P62942 FK506-binding protein 1A 84.56% 97.05%
CHEMBL4302 P08183 P-glycoprotein 1 82.81% 92.98%
CHEMBL217 P14416 Dopamine D2 receptor 82.63% 95.62%
CHEMBL2581 P07339 Cathepsin D 82.12% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.66% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.56% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.48% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.42% 82.69%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.58% 92.94%
CHEMBL1937 Q92769 Histone deacetylase 2 80.14% 94.75%

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.
Panax ginseng

Cross-Links

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PubChem 74410709
LOTUS LTS0038553
wikiData Q104993036