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(1S,3R,6S,8S,10S,11R,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,10,14-triol

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 b9247c69-93c2-4997-8394-300ea4532064
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (1S,3R,6S,8S,10S,11R,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,10,14-triol
SMILES (Canonical) CC1(C(CCC23C1CC(C4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)O)O)C
SMILES (Isomeric) C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@H]5C[C@@H]([C@@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O)(C)C)O
InChI InChI=1S/C30H50O5/c1-24(2)19-14-17(31)23-27(6)15-18(32)22(28(7)10-9-21(35-28)25(3,4)34)26(27,5)12-13-30(23)16-29(19,30)11-8-20(24)33/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19+,20-,21-,22-,23+,26+,27-,28+,29+,30-/m0/s1
InChI Key GZMYDRXMKKTTGL-BOJJVJGISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H50O5
Molecular Weight 490.70 g/mol
Exact Mass 490.36582469 g/mol
Topological Polar Surface Area (TPSA) 90.20 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.44
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3R,6S,8S,10S,11R,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,10,14-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9862 98.62%
Caco-2 - 0.6987 69.87%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6039 60.39%
OATP2B1 inhibitior - 0.5762 57.62%
OATP1B1 inhibitior + 0.8669 86.69%
OATP1B3 inhibitior + 0.9143 91.43%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8071 80.71%
BSEP inhibitior - 0.8643 86.43%
P-glycoprotein inhibitior - 0.6161 61.61%
P-glycoprotein substrate - 0.6945 69.45%
CYP3A4 substrate + 0.6873 68.73%
CYP2C9 substrate - 0.7970 79.70%
CYP2D6 substrate - 0.7024 70.24%
CYP3A4 inhibition - 0.6923 69.23%
CYP2C9 inhibition - 0.7292 72.92%
CYP2C19 inhibition - 0.7062 70.62%
CYP2D6 inhibition - 0.9506 95.06%
CYP1A2 inhibition - 0.6774 67.74%
CYP2C8 inhibition + 0.4456 44.56%
CYP inhibitory promiscuity - 0.8847 88.47%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5605 56.05%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9227 92.27%
Skin irritation - 0.6080 60.80%
Skin corrosion - 0.9114 91.14%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6502 65.02%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6216 62.16%
skin sensitisation - 0.8262 82.62%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8107 81.07%
Acute Oral Toxicity (c) III 0.3318 33.18%
Estrogen receptor binding + 0.6374 63.74%
Androgen receptor binding + 0.7322 73.22%
Thyroid receptor binding + 0.6316 63.16%
Glucocorticoid receptor binding + 0.6977 69.77%
Aromatase binding + 0.7723 77.23%
PPAR gamma + 0.5710 57.10%
Honey bee toxicity - 0.7632 76.32%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9485 94.85%

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 97.32% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.33% 91.11%
CHEMBL204 P00734 Thrombin 94.27% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.74% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.81% 96.95%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.76% 95.58%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.03% 96.61%
CHEMBL1871 P10275 Androgen Receptor 88.46% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.02% 100.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 87.63% 95.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.20% 94.45%
CHEMBL259 P32245 Melanocortin receptor 4 85.96% 95.38%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 85.89% 97.31%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.27% 82.69%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.69% 96.77%
CHEMBL1977 P11473 Vitamin D receptor 84.63% 99.43%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.35% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 84.13% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.46% 96.09%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 83.42% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.68% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.77% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.64% 95.89%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 80.36% 95.42%

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.
Astragalus alopecurus

Cross-Links

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PubChem 162869855
LOTUS LTS0272205
wikiData Q105024466