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6-[[4-Formyl-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-8-oxo-1,2,3,4a,5,6,6a,7,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid

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 39529e4f-ddc8-4885-8beb-3ba2782c8595
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 6-[[4-formyl-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-8-oxo-1,2,3,4a,5,6,6a,7,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H72O20/c1-43(18-50)11-8-20-21(14-43)22-6-7-27-44(2)12-10-28(45(3,19-51)26(44)9-13-46(27,4)47(22,5)15-23(20)52)64-42-37(66-41-34(58)32(56)30(54)25(17-49)63-41)35(59)36(38(67-42)39(60)61)65-40-33(57)31(55)29(53)24(16-48)62-40/h19,22,24-38,40-42,48-50,53-59H,6-18H2,1-5H3,(H,60,61)
InChI Key HRWAJIFKUIATQL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H72O20
Molecular Weight 957.10 g/mol
Exact Mass 956.46169468 g/mol
Topological Polar Surface Area (TPSA) 329.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -1.18
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[4-Formyl-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-8-oxo-1,2,3,4a,5,6,6a,7,9,10,12,13,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6512 65.12%
Caco-2 - 0.8831 88.31%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8681 86.81%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8414 84.14%
OATP1B3 inhibitior - 0.3733 37.33%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5452 54.52%
BSEP inhibitior + 0.7492 74.92%
P-glycoprotein inhibitior + 0.7468 74.68%
P-glycoprotein substrate - 0.5893 58.93%
CYP3A4 substrate + 0.7248 72.48%
CYP2C9 substrate - 0.7962 79.62%
CYP2D6 substrate - 0.8926 89.26%
CYP3A4 inhibition - 0.9116 91.16%
CYP2C9 inhibition - 0.9240 92.40%
CYP2C19 inhibition - 0.9287 92.87%
CYP2D6 inhibition - 0.9557 95.57%
CYP1A2 inhibition - 0.8761 87.61%
CYP2C8 inhibition + 0.6953 69.53%
CYP inhibitory promiscuity - 0.9598 95.98%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6152 61.52%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9058 90.58%
Skin irritation - 0.5790 57.90%
Skin corrosion - 0.9471 94.71%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6939 69.39%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.7282 72.82%
skin sensitisation - 0.9261 92.61%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.7067 70.67%
Acute Oral Toxicity (c) III 0.6932 69.32%
Estrogen receptor binding + 0.8137 81.37%
Androgen receptor binding + 0.7736 77.36%
Thyroid receptor binding - 0.5817 58.17%
Glucocorticoid receptor binding + 0.6912 69.12%
Aromatase binding + 0.6308 63.08%
PPAR gamma + 0.7723 77.23%
Honey bee toxicity - 0.6688 66.88%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 0.9625 96.25%

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 96.28% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.29% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.01% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.84% 98.95%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 90.39% 97.33%
CHEMBL226 P30542 Adenosine A1 receptor 89.56% 95.93%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 89.29% 93.04%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.89% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.82% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.96% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.66% 99.17%
CHEMBL5028 O14672 ADAM10 86.10% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.81% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 85.20% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.91% 89.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.53% 97.36%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.04% 93.00%
CHEMBL3524 P56524 Histone deacetylase 4 83.86% 92.97%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.86% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 83.73% 98.10%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.48% 92.62%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.90% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.73% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.58% 94.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.22% 96.38%

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.
Gypsophila paniculata

Cross-Links

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PubChem 75104525
LOTUS LTS0189635
wikiData Q105032865