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19-Hydroxy-8-(4-hydroxy-3-methoxybenzoyl)oxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-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 0a538ed1-c914-4de8-be04-6b58e54c7365
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 19-hydroxy-8-(4-hydroxy-3-methoxybenzoyl)oxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylic acid
SMILES (Canonical) CC12CCC3C(C1CCC4C(=CCC5C4(CCC(C5(C)CO)O)C)C2)(CCC(C3(C)C(=O)O)OC(=O)C6=CC(=C(C=C6)O)OC)C
SMILES (Isomeric) CC12CCC3C(C1CCC4C(=CCC5C4(CCC(C5(C)CO)O)C)C2)(CCC(C3(C)C(=O)O)OC(=O)C6=CC(=C(C=C6)O)OC)C
InChI InChI=1S/C38H54O8/c1-34-16-13-29-36(3,18-15-31(38(29,5)33(43)44)46-32(42)22-7-10-25(40)26(19-22)45-6)27(34)12-9-24-23(20-34)8-11-28-35(24,2)17-14-30(41)37(28,4)21-39/h7-8,10,19,24,27-31,39-41H,9,11-18,20-21H2,1-6H3,(H,43,44)
InChI Key YYODNZBAUQJYJL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H54O8
Molecular Weight 638.80 g/mol
Exact Mass 638.38186868 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 7.40
Atomic LogP (AlogP) 6.76
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 19-Hydroxy-8-(4-hydroxy-3-methoxybenzoyl)oxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-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 + 0.9839 98.39%
Caco-2 - 0.8159 81.59%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7467 74.67%
OATP2B1 inhibitior - 0.7150 71.50%
OATP1B1 inhibitior + 0.8737 87.37%
OATP1B3 inhibitior - 0.2539 25.39%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7407 74.07%
BSEP inhibitior + 0.9277 92.77%
P-glycoprotein inhibitior + 0.7906 79.06%
P-glycoprotein substrate + 0.6305 63.05%
CYP3A4 substrate + 0.7054 70.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8476 84.76%
CYP3A4 inhibition - 0.7179 71.79%
CYP2C9 inhibition - 0.6457 64.57%
CYP2C19 inhibition - 0.6683 66.83%
CYP2D6 inhibition - 0.9212 92.12%
CYP1A2 inhibition + 0.5159 51.59%
CYP2C8 inhibition + 0.7878 78.78%
CYP inhibitory promiscuity - 0.8966 89.66%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7421 74.21%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9203 92.03%
Skin irritation - 0.6428 64.28%
Skin corrosion - 0.9519 95.19%
Ames mutagenesis - 0.7570 75.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7471 74.71%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5692 56.92%
skin sensitisation - 0.8938 89.38%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7644 76.44%
Acute Oral Toxicity (c) III 0.5345 53.45%
Estrogen receptor binding + 0.7252 72.52%
Androgen receptor binding + 0.7392 73.92%
Thyroid receptor binding + 0.5347 53.47%
Glucocorticoid receptor binding + 0.8102 81.02%
Aromatase binding + 0.7082 70.82%
PPAR gamma + 0.7152 71.52%
Honey bee toxicity - 0.7684 76.84%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6815 68.15%
Fish aquatic toxicity + 0.9950 99.50%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.45% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.20% 95.89%
CHEMBL4040 P28482 MAP kinase ERK2 94.55% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.48% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.31% 93.99%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.28% 91.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.07% 96.95%
CHEMBL4208 P20618 Proteasome component C5 90.97% 90.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 89.65% 85.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.18% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 86.09% 91.19%
CHEMBL2581 P07339 Cathepsin D 85.79% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.16% 97.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.60% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.65% 91.07%
CHEMBL5028 O14672 ADAM10 83.58% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.29% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.89% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 81.64% 90.17%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.45% 90.24%
CHEMBL3820 P35557 Hexokinase type IV 81.39% 91.96%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.72% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.62% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.43% 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.
Lycopodiella cernua

Cross-Links

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PubChem 75079486
LOTUS LTS0034455
wikiData Q105368808