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2-[[4-hydroxy-1,7-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]methoxy]-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 72147845-d0de-4eed-ad57-859ba2619ae6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name 2-[[4-hydroxy-1,7-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1CCC2C1C3C(C3(C)COC4C(C(C(C(O4)CO)O)O)O)CCC2(COC5C(C(C(C(O5)CO)O)O)O)O
SMILES (Isomeric) CC1CCC2C1C3C(C3(C)COC4C(C(C(C(O4)CO)O)O)O)CCC2(COC5C(C(C(C(O5)CO)O)O)O)O
InChI InChI=1S/C27H46O13/c1-11-3-4-12-16(11)17-13(26(17,2)9-37-24-22(34)20(32)18(30)14(7-28)39-24)5-6-27(12,36)10-38-25-23(35)21(33)19(31)15(8-29)40-25/h11-25,28-36H,3-10H2,1-2H3
InChI Key WPFVMMFYVQOHJB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H46O13
Molecular Weight 578.60 g/mol
Exact Mass 578.29384152 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -2.94
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[4-hydroxy-1,7-dimethyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-1-yl]methoxy]-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 - 0.5660 56.60%
Caco-2 - 0.8759 87.59%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5371 53.71%
OATP2B1 inhibitior - 0.7275 72.75%
OATP1B1 inhibitior + 0.8835 88.35%
OATP1B3 inhibitior + 0.9418 94.18%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6534 65.34%
BSEP inhibitior - 0.9523 95.23%
P-glycoprotein inhibitior - 0.5466 54.66%
P-glycoprotein substrate - 0.8453 84.53%
CYP3A4 substrate + 0.6753 67.53%
CYP2C9 substrate - 0.7983 79.83%
CYP2D6 substrate - 0.8352 83.52%
CYP3A4 inhibition - 0.9515 95.15%
CYP2C9 inhibition - 0.8540 85.40%
CYP2C19 inhibition - 0.8151 81.51%
CYP2D6 inhibition - 0.9458 94.58%
CYP1A2 inhibition - 0.8808 88.08%
CYP2C8 inhibition - 0.5576 55.76%
CYP inhibitory promiscuity - 0.9655 96.55%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6926 69.26%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9087 90.87%
Skin irritation - 0.7108 71.08%
Skin corrosion - 0.9479 94.79%
Ames mutagenesis - 0.8307 83.07%
Human Ether-a-go-go-Related Gene inhibition + 0.7321 73.21%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.6872 68.72%
skin sensitisation - 0.9225 92.25%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7635 76.35%
Acute Oral Toxicity (c) I 0.6413 64.13%
Estrogen receptor binding + 0.6690 66.90%
Androgen receptor binding + 0.6113 61.13%
Thyroid receptor binding - 0.5569 55.69%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.6264 62.64%
PPAR gamma + 0.5758 57.58%
Honey bee toxicity - 0.7366 73.66%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.7500 75.00%

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
CHEMBL4040 P28482 MAP kinase ERK2 98.98% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.42% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.22% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.74% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.69% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 93.00% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.70% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.92% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.74% 96.21%
CHEMBL2581 P07339 Cathepsin D 85.06% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.86% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.52% 96.77%
CHEMBL237 P41145 Kappa opioid receptor 83.63% 98.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.20% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.95% 89.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.83% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.74% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 82.73% 92.50%
CHEMBL233 P35372 Mu opioid receptor 82.29% 97.93%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.06% 93.04%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.98% 96.47%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.63% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 81.10% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.46% 100.00%

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.
Dendrobium nobile

Cross-Links

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PubChem 162968054
LOTUS LTS0140686
wikiData Q105309857