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2-[4,5-dihydroxy-2-[(3-hydroxy-6,6,9a-trimethyl-2-prop-1-en-2-yl-2,3,3a,4,5,5a,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl)oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-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 ec141344-e101-43c7-9c48-c74c11298385
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name 2-[4,5-dihydroxy-2-[(3-hydroxy-6,6,9a-trimethyl-2-prop-1-en-2-yl-2,3,3a,4,5,5a,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl)oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5C4CC(C5O)C(=C)C)C)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5C4CC(C5O)C(=C)C)C)CO)O)O)O)O)O
InChI InChI=1S/C31H52O11/c1-13(2)16-11-17-15(22(16)34)7-8-19-30(4,5)20(9-10-31(17,19)6)41-29-27(25(37)23(35)18(12-32)40-29)42-28-26(38)24(36)21(33)14(3)39-28/h14-29,32-38H,1,7-12H2,2-6H3
InChI Key ZWGAUEYLMVXHDY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H52O11
Molecular Weight 600.70 g/mol
Exact Mass 600.35096247 g/mol
Topological Polar Surface Area (TPSA) 179.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 0.45
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4,5-dihydroxy-2-[(3-hydroxy-6,6,9a-trimethyl-2-prop-1-en-2-yl-2,3,3a,4,5,5a,7,8,9,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl)oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-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 + 0.7086 70.86%
Caco-2 - 0.8595 85.95%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7424 74.24%
OATP2B1 inhibitior - 0.8635 86.35%
OATP1B1 inhibitior + 0.8574 85.74%
OATP1B3 inhibitior - 0.2271 22.71%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.8590 85.90%
P-glycoprotein inhibitior - 0.4312 43.12%
P-glycoprotein substrate - 0.7340 73.40%
CYP3A4 substrate + 0.7137 71.37%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9168 91.68%
CYP2C9 inhibition - 0.8054 80.54%
CYP2C19 inhibition - 0.8727 87.27%
CYP2D6 inhibition - 0.9364 93.64%
CYP1A2 inhibition - 0.8455 84.55%
CYP2C8 inhibition + 0.5544 55.44%
CYP inhibitory promiscuity - 0.8682 86.82%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6896 68.96%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9271 92.71%
Skin irritation - 0.5686 56.86%
Skin corrosion - 0.9440 94.40%
Ames mutagenesis - 0.8391 83.91%
Human Ether-a-go-go-Related Gene inhibition + 0.8264 82.64%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.9048 90.48%
skin sensitisation - 0.8957 89.57%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.9094 90.94%
Acute Oral Toxicity (c) III 0.4928 49.28%
Estrogen receptor binding + 0.5899 58.99%
Androgen receptor binding + 0.6489 64.89%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5438 54.38%
Aromatase binding + 0.6865 68.65%
PPAR gamma + 0.6612 66.12%
Honey bee toxicity - 0.5234 52.34%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9772 97.72%

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 97.43% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.79% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.66% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.44% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 93.78% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.86% 97.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.87% 95.58%
CHEMBL237 P41145 Kappa opioid receptor 90.32% 98.10%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.99% 97.36%
CHEMBL2996 Q05655 Protein kinase C delta 89.01% 97.79%
CHEMBL233 P35372 Mu opioid receptor 88.99% 97.93%
CHEMBL3589 P55263 Adenosine kinase 88.23% 98.05%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.78% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.30% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.16% 92.94%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.77% 97.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.47% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.13% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.86% 95.50%
CHEMBL2581 P07339 Cathepsin D 83.28% 98.95%
CHEMBL206 P03372 Estrogen receptor alpha 82.86% 97.64%
CHEMBL259 P32245 Melanocortin receptor 4 82.80% 95.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.58% 95.89%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 82.41% 97.86%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.02% 95.36%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.68% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.41% 95.83%
CHEMBL202 P00374 Dihydrofolate reductase 81.12% 89.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.06% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.84% 91.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.22% 92.62%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.06% 97.31%

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.
There are no matching plants.

Cross-Links

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PubChem 56671338
LOTUS LTS0260114
wikiData Q105384910