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

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 34a32d98-a3d7-4562-937f-f61a9b26030b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
SMILES (Canonical) CC1(C(CCC2(C1C(CC3(C2CCC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)O)C)O)C
SMILES (Isomeric) CC1(C(CCC2(C1C(CC3(C2CCC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)O)C)O)C
InChI InChI=1S/C30H52O4/c1-25(2)22(32)12-14-27(5)21-10-9-18-19(30(8)16-13-23(34-30)26(3,4)33)11-15-28(18,6)29(21,7)17-20(31)24(25)27/h18-24,31-33H,9-17H2,1-8H3
InChI Key XCGOZFFUTSYBMG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O4
Molecular Weight 476.70 g/mol
Exact Mass 476.38656014 g/mol
Topological Polar Surface Area (TPSA) 69.90 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.71
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9891 98.91%
Caco-2 - 0.6430 64.30%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7007 70.07%
OATP2B1 inhibitior - 0.5760 57.60%
OATP1B1 inhibitior + 0.9176 91.76%
OATP1B3 inhibitior + 0.9210 92.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior - 0.8085 80.85%
P-glycoprotein inhibitior - 0.6487 64.87%
P-glycoprotein substrate - 0.6895 68.95%
CYP3A4 substrate + 0.7142 71.42%
CYP2C9 substrate - 0.6036 60.36%
CYP2D6 substrate - 0.7058 70.58%
CYP3A4 inhibition - 0.7241 72.41%
CYP2C9 inhibition - 0.8642 86.42%
CYP2C19 inhibition - 0.8136 81.36%
CYP2D6 inhibition - 0.9530 95.30%
CYP1A2 inhibition - 0.7696 76.96%
CYP2C8 inhibition + 0.4484 44.84%
CYP inhibitory promiscuity - 0.8721 87.21%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5771 57.71%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9195 91.95%
Skin irritation - 0.5646 56.46%
Skin corrosion - 0.9145 91.45%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7023 70.23%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8185 81.85%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8506 85.06%
Acute Oral Toxicity (c) III 0.5401 54.01%
Estrogen receptor binding + 0.7181 71.81%
Androgen receptor binding + 0.7205 72.05%
Thyroid receptor binding + 0.6063 60.63%
Glucocorticoid receptor binding + 0.7575 75.75%
Aromatase binding + 0.7282 72.82%
PPAR gamma - 0.4943 49.43%
Honey bee toxicity - 0.7419 74.19%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9491 94.91%

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
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.90% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.00% 97.25%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 90.35% 97.31%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.90% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.38% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.87% 94.45%
CHEMBL204 P00734 Thrombin 88.52% 96.01%
CHEMBL1871 P10275 Androgen Receptor 88.26% 96.43%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.32% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.26% 95.89%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 86.87% 87.16%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.78% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.10% 91.11%
CHEMBL259 P32245 Melanocortin receptor 4 85.83% 95.38%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 85.07% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.00% 82.69%
CHEMBL1914 P06276 Butyrylcholinesterase 84.77% 95.00%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 84.13% 88.81%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.99% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.91% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.52% 97.14%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.39% 89.05%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.11% 85.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.55% 85.14%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 81.08% 95.42%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.94% 93.04%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.45% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.13% 86.33%

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.
Varronia spinescens

Cross-Links

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PubChem 85244199
LOTUS LTS0249454
wikiData Q105325025