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2-[2-[8-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-2'-yl]propoxy]-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 0c39e622-e13b-4b00-9d03-e8addaba4fcc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[2-[8-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-2'-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H80O19/c1-22(18-60-40-36(57)34(55)32(53)26(16-48)63-40)25-8-13-47(21-62-25)15-14-45(4)23(39(47)59)6-7-29-43(2)11-10-30(44(3,20-50)28(43)9-12-46(29,45)5)65-42-38(31(52)24(51)19-61-42)66-41-37(58)35(56)33(54)27(17-49)64-41/h22-42,48-59H,6-21H2,1-5H3
InChI Key LPGHFNMZTJBKKG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H80O19
Molecular Weight 949.10 g/mol
Exact Mass 948.52938032 g/mol
Topological Polar Surface Area (TPSA) 307.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -1.34
H-Bond Acceptor 19
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[8-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-2'-yl]propoxy]-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 - 0.6527 65.27%
Caco-2 - 0.8903 89.03%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.6252 62.52%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8562 85.62%
OATP1B3 inhibitior + 0.8622 86.22%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior - 0.5157 51.57%
P-glycoprotein inhibitior + 0.7448 74.48%
P-glycoprotein substrate + 0.5452 54.52%
CYP3A4 substrate + 0.7381 73.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8237 82.37%
CYP3A4 inhibition - 0.9511 95.11%
CYP2C9 inhibition - 0.9309 93.09%
CYP2C19 inhibition - 0.8998 89.98%
CYP2D6 inhibition - 0.9664 96.64%
CYP1A2 inhibition - 0.9039 90.39%
CYP2C8 inhibition + 0.6698 66.98%
CYP inhibitory promiscuity - 0.9827 98.27%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6943 69.43%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9042 90.42%
Skin irritation - 0.7192 71.92%
Skin corrosion - 0.9605 96.05%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7883 78.83%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9418 94.18%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.7083 70.83%
Acute Oral Toxicity (c) I 0.5225 52.25%
Estrogen receptor binding + 0.7711 77.11%
Androgen receptor binding + 0.7506 75.06%
Thyroid receptor binding - 0.5463 54.63%
Glucocorticoid receptor binding + 0.6401 64.01%
Aromatase binding + 0.6608 66.08%
PPAR gamma + 0.7540 75.40%
Honey bee toxicity - 0.6400 64.00%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.6876 68.76%

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%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.15% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 94.93% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.71% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.58% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.04% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 91.95% 94.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.45% 96.61%
CHEMBL2581 P07339 Cathepsin D 88.11% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.94% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.03% 95.89%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 86.10% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.92% 97.36%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.38% 95.58%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.08% 95.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.98% 92.88%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.14% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.77% 100.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.71% 92.78%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.31% 97.53%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.99% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.93% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.16% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.78% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.76% 94.00%
CHEMBL4302 P08183 P-glycoprotein 1 80.59% 92.98%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.28% 95.56%

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.
Impatiens balsamina

Cross-Links

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PubChem 162918077
LOTUS LTS0010497
wikiData Q105155163