PlantaeDB Logo
Login Sign-up

2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(12R)-4-hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-yl]oxy]oxane-3,4,5-triol

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

Top
Internal ID 63a5d45b-6402-4432-8325-a8b308e40ec3
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(12R)-4-hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-yl]oxy]oxane-3,4,5-triol
SMILES (Canonical) C1CCC2=CC(=C(C=C2)O)OC3=CC=C(CCC(C1)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)C=C3
SMILES (Isomeric) C1CCC2=CC(=C(C=C2)O)OC3=CC=C(CC[C@@H](C1)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O)C=C3
InChI InChI=1S/C30H40O12/c31-15-30(37)16-39-29(27(30)36)38-14-23-24(33)25(34)26(35)28(42-23)41-19-4-2-1-3-18-8-12-21(32)22(13-18)40-20-10-6-17(5-9-19)7-11-20/h6-8,10-13,19,23-29,31-37H,1-5,9,14-16H2/t19-,23?,24?,25?,26?,27?,28?,29?,30?/m1/s1
InChI Key DEIACGRTXLHUPJ-YFTUDJCUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H40O12
Molecular Weight 592.60 g/mol
Exact Mass 592.25197671 g/mol
Topological Polar Surface Area (TPSA) 188.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 0.49
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

Top
NSC-730961
.beta.-D-Glucopyranoside,7]eicosa-3,5,7(20),15,17,18-hexaen-12-yl 6-O-D-apio-.beta.-D-furanosyl-,

2D Structure

Top
2D Structure of 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(12R)-4-hydroxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-yl]oxy]oxane-3,4,5-triol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6296 62.96%
Caco-2 - 0.8987 89.87%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7464 74.64%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.8956 89.56%
OATP1B3 inhibitior + 0.9448 94.48%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8396 83.96%
P-glycoprotein inhibitior + 0.6173 61.73%
P-glycoprotein substrate - 0.6219 62.19%
CYP3A4 substrate + 0.6579 65.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8166 81.66%
CYP3A4 inhibition - 0.9317 93.17%
CYP2C9 inhibition - 0.8818 88.18%
CYP2C19 inhibition - 0.7943 79.43%
CYP2D6 inhibition - 0.8605 86.05%
CYP1A2 inhibition - 0.8770 87.70%
CYP2C8 inhibition + 0.7041 70.41%
CYP inhibitory promiscuity - 0.9270 92.70%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5479 54.79%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9322 93.22%
Skin irritation - 0.8060 80.60%
Skin corrosion - 0.9558 95.58%
Ames mutagenesis + 0.5030 50.30%
Human Ether-a-go-go-Related Gene inhibition + 0.7936 79.36%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.8781 87.81%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.7716 77.16%
Acute Oral Toxicity (c) III 0.5443 54.43%
Estrogen receptor binding + 0.6970 69.70%
Androgen receptor binding + 0.6378 63.78%
Thyroid receptor binding - 0.5574 55.74%
Glucocorticoid receptor binding - 0.5869 58.69%
Aromatase binding + 0.6636 66.36%
PPAR gamma + 0.6896 68.96%
Honey bee toxicity - 0.8008 80.08%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8067 80.67%

Targets

Top

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 99.86% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.13% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.68% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.39% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.32% 95.93%
CHEMBL1951 P21397 Monoamine oxidase A 94.08% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.35% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.31% 95.89%
CHEMBL2581 P07339 Cathepsin D 89.50% 98.95%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 88.70% 96.69%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.47% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.07% 94.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 87.80% 80.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.38% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.04% 96.09%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.05% 91.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.21% 92.62%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.54% 94.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.86% 93.40%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.53% 100.00%
CHEMBL5957 P21589 5'-nucleotidase 82.84% 97.78%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.15% 89.67%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.09% 95.83%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.99% 95.71%
CHEMBL4208 P20618 Proteasome component C5 81.26% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.44% 86.33%

Plants that contains it

Top
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.
Acer maximowiczianum

Cross-Links

Top
PubChem 24204205
NPASS NPC237884
LOTUS LTS0001543
wikiData Q104977258