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(5'R,9S,10R)-10-decyl-5-hydroxy-5'-methyl-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]spiro[10H-pyrano[2,3-f][1,2]benzodioxine-9,3'-oxolane]-2',4,4'-trione

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 9e33268a-8d27-4118-ab1a-66aee85a4d3c
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
IUPAC Name (5'R,9S,10R)-10-decyl-5-hydroxy-5'-methyl-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]spiro[10H-pyrano[2,3-f][1,2]benzodioxine-9,3'-oxolane]-2',4,4'-trione
SMILES (Canonical) CCCCCCCCCCC1C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O)OOC16C(=O)C(OC6=O)C
SMILES (Isomeric) CCCCCCCCCC[C@@H]1C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)OO[C@]16C(=O)[C@H](OC6=O)C
InChI InChI=1S/C37H44O14/c1-3-4-5-6-7-8-9-10-11-22-28-26(50-51-37(22)34(44)19(2)46-36(37)45)17-24(40)29-23(39)16-25(48-33(28)29)20-12-14-21(15-13-20)47-35-32(43)31(42)30(41)27(18-38)49-35/h12-17,19,22,27,30-32,35,38,40-43H,3-11,18H2,1-2H3/t19-,22-,27-,30-,31+,32-,35+,37+/m1/s1
InChI Key ZJALRPNVJCQEOV-KVPGLZQMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H44O14
Molecular Weight 712.70 g/mol
Exact Mass 712.27310607 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 3.54
H-Bond Acceptor 14
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5'R,9S,10R)-10-decyl-5-hydroxy-5'-methyl-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]spiro[10H-pyrano[2,3-f][1,2]benzodioxine-9,3'-oxolane]-2',4,4'-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8600 86.00%
Caco-2 - 0.8747 87.47%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8258 82.58%
OATP2B1 inhibitior - 0.7193 71.93%
OATP1B1 inhibitior + 0.8618 86.18%
OATP1B3 inhibitior + 0.9214 92.14%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6787 67.87%
BSEP inhibitior + 0.9709 97.09%
P-glycoprotein inhibitior + 0.7038 70.38%
P-glycoprotein substrate + 0.5601 56.01%
CYP3A4 substrate + 0.6862 68.62%
CYP2C9 substrate + 0.5928 59.28%
CYP2D6 substrate - 0.8681 86.81%
CYP3A4 inhibition - 0.6508 65.08%
CYP2C9 inhibition - 0.8172 81.72%
CYP2C19 inhibition - 0.8205 82.05%
CYP2D6 inhibition - 0.9338 93.38%
CYP1A2 inhibition - 0.7608 76.08%
CYP2C8 inhibition + 0.8025 80.25%
CYP inhibitory promiscuity - 0.8038 80.38%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6438 64.38%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9171 91.71%
Skin irritation - 0.7508 75.08%
Skin corrosion - 0.9351 93.51%
Ames mutagenesis - 0.5937 59.37%
Human Ether-a-go-go-Related Gene inhibition + 0.8189 81.89%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.9102 91.02%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7502 75.02%
Acute Oral Toxicity (c) II 0.3577 35.77%
Estrogen receptor binding + 0.8348 83.48%
Androgen receptor binding + 0.7862 78.62%
Thyroid receptor binding - 0.5372 53.72%
Glucocorticoid receptor binding + 0.5587 55.87%
Aromatase binding + 0.5624 56.24%
PPAR gamma + 0.6734 67.34%
Honey bee toxicity - 0.7219 72.19%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5022 50.22%
Fish aquatic toxicity + 0.9962 99.62%

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 99.31% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.62% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.66% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.18% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.93% 94.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.37% 92.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.13% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.08% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 88.27% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.50% 99.23%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.05% 91.71%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 86.95% 89.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.10% 96.09%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 85.96% 80.33%
CHEMBL1907 P15144 Aminopeptidase N 84.78% 93.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.14% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.92% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.78% 94.45%

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.
Machilus japonica

Cross-Links

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PubChem 163037097
LOTUS LTS0231610
wikiData Q105377733