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[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,4R,7S,10S,13S,16S)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-24-yl]oxy]oxan-2-yl]methyl acetate

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 80d5e4c1-e8a3-433b-9992-2438b546e1bb
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,4R,7S,10S,13S,16S)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-24-yl]oxy]oxan-2-yl]methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H60N6O15/c1-24-42(59)50-25(2)45(62)52(5)33(19-28-9-14-31(65-8)15-10-28)44(61)51-26(3)46(63)54(7)35-20-29-11-16-32(17-12-29)67-37-22-30(21-34(43(60)49-24)53(6)47(35)64)13-18-36(37)68-48-41(58)40(57)39(56)38(69-48)23-66-27(4)55/h9-18,22,24-26,33-35,38-41,48,56-58H,19-21,23H2,1-8H3,(H,49,60)(H,50,59)(H,51,61)/t24-,25+,26+,33+,34+,35+,38-,39-,40+,41-,48-/m1/s1
InChI Key SZTUUTSOEYYVOX-LHNMYTSMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C48H60N6O15
Molecular Weight 961.00 g/mol
Exact Mass 960.41166523 g/mol
Topological Polar Surface Area (TPSA) 272.00 Ų
XlogP 1.20
Atomic LogP (AlogP) -0.41
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,4R,7S,10S,13S,16S)-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-24-yl]oxy]oxan-2-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9010 90.10%
Caco-2 - 0.8629 86.29%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Nucleus 0.6250 62.50%
OATP2B1 inhibitior - 0.5755 57.55%
OATP1B1 inhibitior + 0.8305 83.05%
OATP1B3 inhibitior + 0.9211 92.11%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9327 93.27%
P-glycoprotein inhibitior + 0.7557 75.57%
P-glycoprotein substrate + 0.8394 83.94%
CYP3A4 substrate + 0.7235 72.35%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8577 85.77%
CYP3A4 inhibition - 0.8154 81.54%
CYP2C9 inhibition - 0.8812 88.12%
CYP2C19 inhibition - 0.8988 89.88%
CYP2D6 inhibition - 0.9304 93.04%
CYP1A2 inhibition - 0.8523 85.23%
CYP2C8 inhibition + 0.7174 71.74%
CYP inhibitory promiscuity - 0.8913 89.13%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6639 66.39%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9055 90.55%
Skin irritation - 0.8069 80.69%
Skin corrosion - 0.9472 94.72%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7113 71.13%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.9087 90.87%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7824 78.24%
Acute Oral Toxicity (c) III 0.6546 65.46%
Estrogen receptor binding + 0.8187 81.87%
Androgen receptor binding + 0.7317 73.17%
Thyroid receptor binding + 0.6229 62.29%
Glucocorticoid receptor binding + 0.7006 70.06%
Aromatase binding + 0.6063 60.63%
PPAR gamma + 0.8010 80.10%
Honey bee toxicity - 0.7173 71.73%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.7091 70.91%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.67% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.07% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.06% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.92% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.24% 94.45%
CHEMBL4208 P20618 Proteasome component C5 93.79% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.77% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.52% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.44% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.05% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.04% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.82% 96.77%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.66% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.89% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.71% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.81% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.66% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.33% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.91% 96.00%
CHEMBL2535 P11166 Glucose transporter 86.53% 98.75%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.52% 97.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.32% 90.71%
CHEMBL1902 P62942 FK506-binding protein 1A 81.29% 97.05%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.91% 96.95%

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.
Rubia cordifolia

Cross-Links

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PubChem 163039543
LOTUS LTS0133800
wikiData Q105264412