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[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 27,28,29,32,33,34-hexahydroxy-21,21-bis(hydroxymethyl)-3,10,10,16,17-pentamethyl-24,37-dioxo-23,38-dioxaoctacyclo[20.16.0.03,20.04,17.07,16.08,13.025,30.031,36]octatriaconta-6,25,27,29,31,33,35-heptaene-13-carboxylate

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 66e9f90a-1cc0-4dc1-8697-68a3e142e286
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 27,28,29,32,33,34-hexahydroxy-21,21-bis(hydroxymethyl)-3,10,10,16,17-pentamethyl-24,37-dioxo-23,38-dioxaoctacyclo[20.16.0.03,20.04,17.07,16.08,13.025,30.031,36]octatriaconta-6,25,27,29,31,33,35-heptaene-13-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H64O19/c1-45(2)10-12-49(44(65)69-43-39(62)38(61)35(58)28(18-51)67-43)13-11-47(4)23(24(49)16-45)6-7-29-46(3)17-27-40(50(19-52,20-53)30(46)8-9-48(29,47)5)68-42(64)22-15-26(55)34(57)37(60)32(22)31-21(41(63)66-27)14-25(54)33(56)36(31)59/h6,14-15,24,27-30,35,38-40,43,51-62H,7-13,16-20H2,1-5H3
InChI Key WUVMXPSNWLGEHR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C50H64O19
Molecular Weight 969.00 g/mol
Exact Mass 968.40417981 g/mol
Topological Polar Surface Area (TPSA) 331.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.35
H-Bond Acceptor 19
H-Bond Donor 12
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 27,28,29,32,33,34-hexahydroxy-21,21-bis(hydroxymethyl)-3,10,10,16,17-pentamethyl-24,37-dioxo-23,38-dioxaoctacyclo[20.16.0.03,20.04,17.07,16.08,13.025,30.031,36]octatriaconta-6,25,27,29,31,33,35-heptaene-13-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8110 81.10%
Caco-2 - 0.8613 86.13%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8478 84.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7429 74.29%
OATP1B3 inhibitior - 0.3808 38.08%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.8380 83.80%
P-glycoprotein inhibitior + 0.7526 75.26%
P-glycoprotein substrate - 0.5680 56.80%
CYP3A4 substrate + 0.7247 72.47%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8501 85.01%
CYP3A4 inhibition - 0.8531 85.31%
CYP2C9 inhibition - 0.7850 78.50%
CYP2C19 inhibition - 0.7879 78.79%
CYP2D6 inhibition - 0.9200 92.00%
CYP1A2 inhibition - 0.6463 64.63%
CYP2C8 inhibition + 0.7567 75.67%
CYP inhibitory promiscuity - 0.9041 90.41%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6477 64.77%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9022 90.22%
Skin irritation - 0.7380 73.80%
Skin corrosion - 0.9436 94.36%
Ames mutagenesis - 0.8124 81.24%
Human Ether-a-go-go-Related Gene inhibition + 0.6868 68.68%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8942 89.42%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.7656 76.56%
Acute Oral Toxicity (c) III 0.6392 63.92%
Estrogen receptor binding + 0.7517 75.17%
Androgen receptor binding + 0.7624 76.24%
Thyroid receptor binding + 0.5277 52.77%
Glucocorticoid receptor binding + 0.7467 74.67%
Aromatase binding + 0.6376 63.76%
PPAR gamma + 0.8001 80.01%
Honey bee toxicity - 0.7570 75.70%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6450 64.50%
Fish aquatic toxicity + 0.9966 99.66%

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 99.91% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 98.77% 95.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 97.92% 96.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.39% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.85% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.06% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.42% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.92% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.43% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.10% 89.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 88.51% 91.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.38% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.21% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.92% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.44% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.05% 96.77%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.73% 96.61%
CHEMBL5255 O00206 Toll-like receptor 4 85.05% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.90% 92.62%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 83.17% 83.57%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.74% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 82.68% 93.18%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.66% 92.94%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.78% 96.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.39% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.15% 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.
Castanopsis cuspidata

Cross-Links

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PubChem 14106004
LOTUS LTS0171141
wikiData Q105313345