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[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 27,28,29,32,33,34-hexahydroxy-21,21-bis(hydroxymethyl)-3,9,10,16,17-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 92b03866-8242-4dee-bc2d-a485cfc5d935
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 27,28,29,32,33,34-hexahydroxy-21,21-bis(hydroxymethyl)-3,9,10,16,17-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/c1-20-8-11-49(45(65)69-44-40(62)39(61)36(58)28(17-51)67-44)13-12-47(4)24(33(49)21(20)2)6-7-29-46(3)16-27-41(50(18-52,19-53)30(46)9-10-48(29,47)5)68-43(64)23-15-26(55)35(57)38(60)32(23)31-22(42(63)66-27)14-25(54)34(56)37(31)59/h6,14-15,20-21,27-30,33,36,39-41,44,51-62H,7-13,16-19H2,1-5H3
InChI Key BKHAOLZXLIFTQI-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 4.20
Atomic LogP (AlogP) 3.21
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)-3,9,10,16,17-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 + 0.7590 75.90%
Caco-2 - 0.8648 86.48%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8189 81.89%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7792 77.92%
OATP1B3 inhibitior - 0.3003 30.03%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.6026 60.26%
BSEP inhibitior + 0.7973 79.73%
P-glycoprotein inhibitior + 0.7504 75.04%
P-glycoprotein substrate + 0.5513 55.13%
CYP3A4 substrate + 0.7332 73.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8501 85.01%
CYP3A4 inhibition - 0.8885 88.85%
CYP2C9 inhibition - 0.8749 87.49%
CYP2C19 inhibition - 0.8413 84.13%
CYP2D6 inhibition - 0.9352 93.52%
CYP1A2 inhibition - 0.6876 68.76%
CYP2C8 inhibition + 0.8075 80.75%
CYP inhibitory promiscuity - 0.9157 91.57%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6501 65.01%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9026 90.26%
Skin irritation - 0.7152 71.52%
Skin corrosion - 0.9454 94.54%
Ames mutagenesis - 0.7824 78.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7051 70.51%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.7250 72.50%
skin sensitisation - 0.9077 90.77%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.8298 82.98%
Acute Oral Toxicity (c) III 0.5143 51.43%
Estrogen receptor binding + 0.7704 77.04%
Androgen receptor binding + 0.7676 76.76%
Thyroid receptor binding + 0.5194 51.94%
Glucocorticoid receptor binding + 0.7558 75.58%
Aromatase binding + 0.6300 63.00%
PPAR gamma + 0.8125 81.25%
Honey bee toxicity - 0.7132 71.32%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6050 60.50%
Fish aquatic toxicity + 0.9954 99.54%

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 99.89% 91.11%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 98.10% 96.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.50% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.43% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.01% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.36% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.02% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.87% 86.33%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 89.92% 91.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.70% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.06% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.33% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.99% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.51% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.45% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.88% 92.94%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 85.74% 95.64%
CHEMBL4581 P52732 Kinesin-like protein 1 84.95% 93.18%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.75% 93.03%
CHEMBL5255 O00206 Toll-like receptor 4 83.90% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.36% 100.00%
CHEMBL3820 P35557 Hexokinase type IV 82.01% 91.96%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.89% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.84% 95.89%

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 3508070
LOTUS LTS0098045
wikiData Q104937572