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2-[[16,17-Dihydroxy-8-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5,9,18,18-tetramethyl-19-oxapentacyclo[10.6.1.01,14.04,12.05,9]nonadeca-2,14-dien-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-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 a6560687-d8de-4e58-b19b-8bf49a16c8b2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 2-[[16,17-dihydroxy-8-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5,9,18,18-tetramethyl-19-oxapentacyclo[10.6.1.01,14.04,12.05,9]nonadeca-2,14-dien-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(C(C(C=C2C13C=CC4C5(CC(C(C5(CCC4(C2)O3)C)C6(CCC(O6)C(C)(C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)O)C
SMILES (Isomeric) CC1(C(C(C=C2C13C=CC4C5(CC(C(C5(CCC4(C2)O3)C)C6(CCC(O6)C(C)(C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)O)C
InChI InChI=1S/C36H56O11/c1-30(2)28(42)19(38)14-18-15-35-13-12-32(5)27(34(7)10-9-23(46-34)31(3,4)43)20(16-33(32,6)22(35)8-11-36(18,30)47-35)44-29-26(41)25(40)24(39)21(17-37)45-29/h8,11,14,19-29,37-43H,9-10,12-13,15-17H2,1-7H3
InChI Key AAZKOEJMPRXGHI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H56O11
Molecular Weight 664.80 g/mol
Exact Mass 664.38226260 g/mol
Topological Polar Surface Area (TPSA) 179.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.48
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[16,17-Dihydroxy-8-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-5,9,18,18-tetramethyl-19-oxapentacyclo[10.6.1.01,14.04,12.05,9]nonadeca-2,14-dien-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8712 87.12%
Caco-2 - 0.8397 83.97%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8199 81.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8303 83.03%
OATP1B3 inhibitior + 0.8452 84.52%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.6355 63.55%
P-glycoprotein inhibitior + 0.6978 69.78%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7286 72.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8396 83.96%
CYP3A4 inhibition - 0.8900 89.00%
CYP2C9 inhibition - 0.7657 76.57%
CYP2C19 inhibition - 0.8670 86.70%
CYP2D6 inhibition - 0.9277 92.77%
CYP1A2 inhibition - 0.8504 85.04%
CYP2C8 inhibition + 0.7355 73.55%
CYP inhibitory promiscuity - 0.7827 78.27%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5737 57.37%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9236 92.36%
Skin irritation - 0.6172 61.72%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.7040 70.40%
Human Ether-a-go-go-Related Gene inhibition + 0.7148 71.48%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.6887 68.87%
skin sensitisation - 0.9009 90.09%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.7060 70.60%
Acute Oral Toxicity (c) I 0.4241 42.41%
Estrogen receptor binding + 0.6160 61.60%
Androgen receptor binding + 0.7488 74.88%
Thyroid receptor binding + 0.5239 52.39%
Glucocorticoid receptor binding + 0.6422 64.22%
Aromatase binding + 0.6744 67.44%
PPAR gamma + 0.6534 65.34%
Honey bee toxicity - 0.6790 67.90%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9762 97.62%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.95% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.50% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.87% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.33% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 92.03% 83.82%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 91.70% 83.57%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 91.26% 94.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.20% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.03% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 88.04% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.99% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.45% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.17% 95.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.87% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.87% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.30% 89.00%
CHEMBL1977 P11473 Vitamin D receptor 84.91% 99.43%
CHEMBL3401 O75469 Pregnane X receptor 84.68% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.23% 94.45%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.83% 97.33%
CHEMBL2581 P07339 Cathepsin D 82.63% 98.95%
CHEMBL220 P22303 Acetylcholinesterase 82.48% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.47% 96.77%
CHEMBL1871 P10275 Androgen Receptor 81.44% 96.43%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.08% 96.21%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.05% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.70% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.48% 97.36%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.31% 92.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.31% 97.14%

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 prusianus

Cross-Links

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PubChem 73806659
LOTUS LTS0222583
wikiData Q104908475