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[2-[[8a-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-methylbut-2-enoate

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 023a2e3e-e3ea-4c2e-85d4-adf220140e8d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [2-[[8a-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C(C(OC(C1O)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CC(=O)C6(C5CC(C(C6O)O)(C)C)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)CO)O
SMILES (Isomeric) CC=C(C)C(=O)OC1C(C(OC(C1O)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CC(=O)C6(C5CC(C(C6O)O)(C)C)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)CO)O
InChI InChI=1S/C53H84O21/c1-10-23(2)44(67)73-40-35(60)28(21-56)70-46(39(40)64)72-32-14-15-50(7)29(49(32,5)6)13-16-51(8)30(50)12-11-24-25-17-48(3,4)42(65)43(66)53(25,31(57)18-52(24,51)9)22-68-47-41(37(62)34(59)27(20-55)71-47)74-45-38(63)36(61)33(58)26(19-54)69-45/h10-11,25-30,32-43,45-47,54-56,58-66H,12-22H2,1-9H3
InChI Key PSUQTUMPRMZGAA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H84O21
Molecular Weight 1057.20 g/mol
Exact Mass 1056.55050968 g/mol
Topological Polar Surface Area (TPSA) 342.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -0.75
H-Bond Acceptor 21
H-Bond Donor 12
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[[8a-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-9,10-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7181 71.81%
Caco-2 - 0.8740 87.40%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8914 89.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7651 76.51%
OATP1B3 inhibitior - 0.5187 51.87%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior + 0.5974 59.74%
BSEP inhibitior + 0.9385 93.85%
P-glycoprotein inhibitior + 0.7477 74.77%
P-glycoprotein substrate - 0.6019 60.19%
CYP3A4 substrate + 0.7373 73.73%
CYP2C9 substrate - 0.7960 79.60%
CYP2D6 substrate - 0.8978 89.78%
CYP3A4 inhibition - 0.9061 90.61%
CYP2C9 inhibition - 0.8653 86.53%
CYP2C19 inhibition - 0.9130 91.30%
CYP2D6 inhibition - 0.9498 94.98%
CYP1A2 inhibition - 0.8749 87.49%
CYP2C8 inhibition + 0.7082 70.82%
CYP inhibitory promiscuity - 0.9549 95.49%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6115 61.15%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9005 90.05%
Skin irritation - 0.6295 62.95%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.7070 70.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7452 74.52%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.7322 73.22%
skin sensitisation - 0.9028 90.28%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.6133 61.33%
Acute Oral Toxicity (c) III 0.7689 76.89%
Estrogen receptor binding + 0.7695 76.95%
Androgen receptor binding + 0.7573 75.73%
Thyroid receptor binding + 0.5707 57.07%
Glucocorticoid receptor binding + 0.7791 77.91%
Aromatase binding + 0.5786 57.86%
PPAR gamma + 0.8166 81.66%
Honey bee toxicity - 0.6519 65.19%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9722 97.22%

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 98.83% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.14% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.90% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 92.60% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.48% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.27% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.77% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.34% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.29% 89.00%
CHEMBL2581 P07339 Cathepsin D 85.27% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.00% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 84.50% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.48% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.45% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.42% 94.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.88% 82.69%
CHEMBL3401 O75469 Pregnane X receptor 82.79% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 82.33% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.59% 99.23%

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.
Terminalia tropophylla

Cross-Links

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PubChem 75148919
LOTUS LTS0020506
wikiData Q105214406