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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,5R,6S,9S,14R,18R,19R,21R,22R)-21,27,28,29,32,33,34-heptahydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-24,37-dioxo-23,38-dioxaoctacyclo[20.17.0.02,19.05,18.06,15.09,14.025,30.031,36]nonatriaconta-15,25,27,29,31,33,35-heptaene-9-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 587c735c-70f3-43eb-b770-454db4f126e1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,5R,6S,9S,14R,18R,19R,21R,22R)-21,27,28,29,32,33,34-heptahydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-24,37-dioxo-23,38-dioxaoctacyclo[20.17.0.02,19.05,18.06,15.09,14.025,30.031,36]nonatriaconta-15,25,27,29,31,33,35-heptaene-9-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(55)40-50(19-52,30(46)8-9-48(29,47)5)20-66-41(63)21-14-25(53)33(56)36(59)31(21)32-22(42(64)68-40)15-26(54)34(57)37(32)60/h6,14-15,24,27-30,35,38-40,43,51-62H,7-13,16-20H2,1-5H3/t24-,27-,28-,29-,30-,35-,38+,39-,40+,43+,46-,47-,48-,49+,50+/m1/s1
InChI Key ZCQHSNFIEVLUDZ-RWTRWVIYSA-N
Popularity 2 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 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,5R,6S,9S,14R,18R,19R,21R,22R)-21,27,28,29,32,33,34-heptahydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-24,37-dioxo-23,38-dioxaoctacyclo[20.17.0.02,19.05,18.06,15.09,14.025,30.031,36]nonatriaconta-15,25,27,29,31,33,35-heptaene-9-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8482 84.82%
Caco-2 - 0.8605 86.05%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8102 81.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7617 76.17%
OATP1B3 inhibitior - 0.3214 32.14%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.6776 67.76%
BSEP inhibitior + 0.8858 88.58%
P-glycoprotein inhibitior + 0.7503 75.03%
P-glycoprotein substrate + 0.5688 56.88%
CYP3A4 substrate + 0.7328 73.28%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8501 85.01%
CYP3A4 inhibition - 0.7468 74.68%
CYP2C9 inhibition - 0.8055 80.55%
CYP2C19 inhibition - 0.8189 81.89%
CYP2D6 inhibition - 0.9163 91.63%
CYP1A2 inhibition - 0.6870 68.70%
CYP2C8 inhibition + 0.7534 75.34%
CYP inhibitory promiscuity - 0.9453 94.53%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6331 63.31%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9009 90.09%
Skin irritation - 0.7155 71.55%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.7754 77.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6886 68.86%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.8879 88.79%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.7061 70.61%
Acute Oral Toxicity (c) III 0.6290 62.90%
Estrogen receptor binding + 0.7578 75.78%
Androgen receptor binding + 0.7637 76.37%
Thyroid receptor binding + 0.5259 52.59%
Glucocorticoid receptor binding + 0.7351 73.51%
Aromatase binding + 0.6396 63.96%
PPAR gamma + 0.7978 79.78%
Honey bee toxicity - 0.7203 72.03%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6550 65.50%
Fish aquatic toxicity + 0.9948 99.48%

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 99.88% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.37% 95.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 97.09% 96.21%
CHEMBL2581 P07339 Cathepsin D 97.07% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.03% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.25% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.20% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.84% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.52% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.07% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.15% 94.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.48% 82.69%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.42% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.77% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.89% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.84% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.15% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 84.87% 92.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.84% 99.23%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 84.28% 83.57%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.96% 91.71%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.03% 86.92%

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 163083064
LOTUS LTS0056365
wikiData Q105371365