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12-Hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

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 bd39e5b0-83e0-4536-96ba-518324632694
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 12-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1=O)C)CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)C
SMILES (Isomeric) CC1(C2CCC3(C(C2(CCC1=O)C)CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C)C
InChI InChI=1S/C30H50O4/c1-25(2)20-10-15-28(6)21(27(20,5)13-11-22(25)32)17-19(31)24-18(9-14-29(24,28)7)30(8)16-12-23(34-30)26(3,4)33/h18-21,23-24,31,33H,9-17H2,1-8H3
InChI Key MOCDJPYINJXPKU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O4
Molecular Weight 474.70 g/mol
Exact Mass 474.37091007 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.92
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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25279-15-6
(5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
B0005-188436

2D Structure

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2D Structure of 12-Hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9919 99.19%
Caco-2 - 0.6350 63.50%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7971 79.71%
OATP2B1 inhibitior - 0.5739 57.39%
OATP1B1 inhibitior + 0.8594 85.94%
OATP1B3 inhibitior + 0.9316 93.16%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6358 63.58%
BSEP inhibitior + 0.7639 76.39%
P-glycoprotein inhibitior - 0.5829 58.29%
P-glycoprotein substrate - 0.6836 68.36%
CYP3A4 substrate + 0.7159 71.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7804 78.04%
CYP3A4 inhibition - 0.6019 60.19%
CYP2C9 inhibition - 0.8364 83.64%
CYP2C19 inhibition - 0.8167 81.67%
CYP2D6 inhibition - 0.9540 95.40%
CYP1A2 inhibition - 0.7752 77.52%
CYP2C8 inhibition + 0.4537 45.37%
CYP inhibitory promiscuity - 0.9121 91.21%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6030 60.30%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9272 92.72%
Skin irritation + 0.4894 48.94%
Skin corrosion - 0.9098 90.98%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4206 42.06%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.6842 68.42%
skin sensitisation - 0.8224 82.24%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7379 73.79%
Acute Oral Toxicity (c) III 0.5397 53.97%
Estrogen receptor binding + 0.7238 72.38%
Androgen receptor binding + 0.7340 73.40%
Thyroid receptor binding + 0.6025 60.25%
Glucocorticoid receptor binding + 0.7903 79.03%
Aromatase binding + 0.7335 73.35%
PPAR gamma + 0.5275 52.75%
Honey bee toxicity - 0.7458 74.58%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9631 96.31%

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
CHEMBL4302 P08183 P-glycoprotein 1 94.68% 92.98%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 92.45% 85.30%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.45% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.00% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.01% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 89.69% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.61% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.35% 91.11%
CHEMBL1871 P10275 Androgen Receptor 88.13% 96.43%
CHEMBL259 P32245 Melanocortin receptor 4 86.70% 95.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.49% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.31% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.07% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.99% 86.33%
CHEMBL230 P35354 Cyclooxygenase-2 85.80% 89.63%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.64% 94.00%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 84.74% 88.84%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.43% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.80% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.78% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.22% 94.45%

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.
Salvia leucantha

Cross-Links

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PubChem 14038587
LOTUS LTS0146010
wikiData Q105168760