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7-[3-[3,4-Dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-[3-(4-methoxyphenyl)prop-2-enoyloxy]-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-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 25969c66-0307-4604-bb2e-16c795185afc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 7-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-[3-(4-methoxyphenyl)prop-2-enoyloxy]-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-carboxylic acid
SMILES (Canonical) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C36CC6CC2(CC1OC(=O)C=CC7=CC=C(C=C7)OC)C(=O)O)C)(C)C)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)OC1C(C(C(CO1)O)O)O)O)O)C)C
SMILES (Isomeric) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C36CC6CC2(CC1OC(=O)C=CC7=CC=C(C=C7)OC)C(=O)O)C)(C)C)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)OC1C(C(C(CO1)O)O)O)O)O)C)C
InChI InChI=1S/C56H80O19/c1-51(2)22-31-30-13-14-36-53(5)18-17-37(74-49-46(43(63)41(61)33(24-57)71-49)75-48-45(65)42(62)34(26-70-48)72-47-44(64)40(60)32(58)25-69-47)52(3,4)35(53)16-19-54(36,6)56(30)21-28(56)20-55(31,50(66)67)23-38(51)73-39(59)15-10-27-8-11-29(68-7)12-9-27/h8-13,15,28,31-38,40-49,57-58,60-65H,14,16-26H2,1-7H3,(H,66,67)
InChI Key UZNVWFAXBDIGPG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H80O19
Molecular Weight 1057.20 g/mol
Exact Mass 1056.52938032 g/mol
Topological Polar Surface Area (TPSA) 290.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 2.84
H-Bond Acceptor 18
H-Bond Donor 9
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[3-[3,4-Dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18-[3-(4-methoxyphenyl)prop-2-enoyloxy]-2,6,6,10,17,17-hexamethylhexacyclo[12.9.0.01,22.02,11.05,10.015,20]tricos-13-ene-20-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 + 0.8573 85.73%
Caco-2 - 0.8665 86.65%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.7390 73.90%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7666 76.66%
OATP1B3 inhibitior + 0.7975 79.75%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9829 98.29%
P-glycoprotein inhibitior + 0.7464 74.64%
P-glycoprotein substrate + 0.6264 62.64%
CYP3A4 substrate + 0.7538 75.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8687 86.87%
CYP3A4 inhibition - 0.7256 72.56%
CYP2C9 inhibition - 0.7221 72.21%
CYP2C19 inhibition - 0.7710 77.10%
CYP2D6 inhibition - 0.9200 92.00%
CYP1A2 inhibition - 0.7707 77.07%
CYP2C8 inhibition + 0.8290 82.90%
CYP inhibitory promiscuity - 0.9504 95.04%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6076 60.76%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.8998 89.98%
Skin irritation - 0.7114 71.14%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7498 74.98%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.6984 69.84%
skin sensitisation - 0.8676 86.76%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.8625 86.25%
Acute Oral Toxicity (c) III 0.5234 52.34%
Estrogen receptor binding + 0.7589 75.89%
Androgen receptor binding + 0.7568 75.68%
Thyroid receptor binding + 0.6250 62.50%
Glucocorticoid receptor binding + 0.7664 76.64%
Aromatase binding + 0.6073 60.73%
PPAR gamma + 0.8183 81.83%
Honey bee toxicity - 0.6388 63.88%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9791 97.91%

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 99.36% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 98.20% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.01% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.14% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.01% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.91% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.43% 95.89%
CHEMBL4208 P20618 Proteasome component C5 91.32% 90.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.79% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.44% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.02% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.80% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.24% 99.17%
CHEMBL5028 O14672 ADAM10 85.92% 97.50%
CHEMBL4302 P08183 P-glycoprotein 1 85.69% 92.98%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.13% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.25% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.62% 97.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.89% 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.
Verbesina virginica

Cross-Links

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PubChem 74941378
LOTUS LTS0108727
wikiData Q105282351