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9,14,18-Trihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-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 9b3c72c7-120a-47be-902d-bc7693b74252
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 9,14,18-trihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
SMILES (Canonical) CC1(C2C(CC3C4(CC(C(C4(CC(C35C2(C5)CCC1=O)O)C)C6(CCC(O6)C(C)(C)O)C)O)C)O)C
SMILES (Isomeric) CC1(C2C(CC3C4(CC(C(C4(CC(C35C2(C5)CCC1=O)O)C)C6(CCC(O6)C(C)(C)O)C)O)C)O)C
InChI InChI=1S/C30H48O6/c1-24(2)19(33)8-11-29-15-30(29)18(12-16(31)22(24)29)26(5)13-17(32)23(27(26,6)14-20(30)34)28(7)10-9-21(36-28)25(3,4)35/h16-18,20-23,31-32,34-35H,8-15H2,1-7H3
InChI Key XZAPGQTZXQNKBS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O6
Molecular Weight 504.70 g/mol
Exact Mass 504.34508925 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.62
H-Bond Acceptor 6
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 9,14,18-Trihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9897 98.97%
Caco-2 - 0.6819 68.19%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7141 71.41%
OATP2B1 inhibitior - 0.5764 57.64%
OATP1B1 inhibitior + 0.8649 86.49%
OATP1B3 inhibitior + 0.9187 91.87%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7358 73.58%
BSEP inhibitior - 0.6295 62.95%
P-glycoprotein inhibitior - 0.6083 60.83%
P-glycoprotein substrate - 0.5527 55.27%
CYP3A4 substrate + 0.7039 70.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7746 77.46%
CYP3A4 inhibition - 0.5491 54.91%
CYP2C9 inhibition - 0.6991 69.91%
CYP2C19 inhibition - 0.7062 70.62%
CYP2D6 inhibition - 0.9521 95.21%
CYP1A2 inhibition - 0.6725 67.25%
CYP2C8 inhibition - 0.5699 56.99%
CYP inhibitory promiscuity - 0.9177 91.77%
UGT catelyzed + 0.6362 63.62%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5795 57.95%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9379 93.79%
Skin irritation - 0.5662 56.62%
Skin corrosion - 0.9070 90.70%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4645 46.45%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6466 64.66%
skin sensitisation - 0.8307 83.07%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6966 69.66%
Acute Oral Toxicity (c) I 0.3365 33.65%
Estrogen receptor binding + 0.7188 71.88%
Androgen receptor binding + 0.7445 74.45%
Thyroid receptor binding + 0.6317 63.17%
Glucocorticoid receptor binding + 0.6574 65.74%
Aromatase binding + 0.7500 75.00%
PPAR gamma + 0.5477 54.77%
Honey bee toxicity - 0.7968 79.68%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9626 96.26%

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 97.75% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.53% 91.11%
CHEMBL204 P00734 Thrombin 92.87% 96.01%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.14% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.37% 97.09%
CHEMBL1871 P10275 Androgen Receptor 90.84% 96.43%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.66% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.44% 82.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.99% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.75% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 89.24% 95.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.21% 85.14%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.76% 93.04%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.95% 92.94%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.76% 96.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.14% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.44% 96.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.48% 97.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.96% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.90% 89.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.64% 100.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.63% 90.93%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.14% 96.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.08% 94.00%
CHEMBL2581 P07339 Cathepsin D 80.26% 98.95%

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 taschkendicus

Cross-Links

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PubChem 14392627
LOTUS LTS0202853
wikiData Q105344769