PlantaeDB Logo
Login Sign-up

Styraxlignolide B

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 a1f97492-b258-46a0-b2af-3d972494290b
Taxonomy Lignans, neolignans and related compounds > Lignan glycosides
IUPAC Name (3R,3aR,6R,6aS)-6-(1,3-benzodioxol-5-yl)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
SMILES (Canonical) COC1=C(C=CC(=C1)C2C3C(CO2)C(OC3=O)C4=CC5=C(C=C4)OCO5)OC6C(C(C(C(O6)CO)O)O)O
SMILES (Isomeric) COC1=C(C=CC(=C1)[C@H]2[C@H]3[C@@H](CO2)[C@@H](OC3=O)C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI InChI=1S/C26H28O12/c1-32-16-6-12(3-5-15(16)36-26-22(30)21(29)20(28)18(8-27)37-26)24-19-13(9-33-24)23(38-25(19)31)11-2-4-14-17(7-11)35-10-34-14/h2-7,13,18-24,26-30H,8-10H2,1H3/t13-,18-,19-,20-,21+,22-,23+,24+,26-/m1/s1
InChI Key HMBAEDHCQQWOCW-KVDZAEMRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C26H28O12
Molecular Weight 532.50 g/mol
Exact Mass 532.15807632 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.20
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

Top
(3R,3aR,6R,6aS)-6-(1,3-benzodioxol-5-yl)-3-(3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo(3,4-c)furan-4-one
(3R,3aR,6R,6aS)-6-(1,3-benzodioxol-5-yl)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
RefChem:186170
823214-02-4
CHEMBL519719

2D Structure

Top
2D Structure of Styraxlignolide B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6191 61.91%
Caco-2 - 0.8653 86.53%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6374 63.74%
OATP2B1 inhibitior - 0.8618 86.18%
OATP1B1 inhibitior + 0.8657 86.57%
OATP1B3 inhibitior + 0.9728 97.28%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6113 61.13%
P-glycoprotein inhibitior - 0.4922 49.22%
P-glycoprotein substrate - 0.6950 69.50%
CYP3A4 substrate + 0.6483 64.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8601 86.01%
CYP3A4 inhibition - 0.5836 58.36%
CYP2C9 inhibition - 0.7784 77.84%
CYP2C19 inhibition - 0.7015 70.15%
CYP2D6 inhibition - 0.8616 86.16%
CYP1A2 inhibition - 0.9048 90.48%
CYP2C8 inhibition - 0.5900 59.00%
CYP inhibitory promiscuity + 0.6208 62.08%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5596 55.96%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9411 94.11%
Skin irritation - 0.8137 81.37%
Skin corrosion - 0.9475 94.75%
Ames mutagenesis - 0.5064 50.64%
Human Ether-a-go-go-Related Gene inhibition + 0.8537 85.37%
Micronuclear + 0.7033 70.33%
Hepatotoxicity - 0.7216 72.16%
skin sensitisation - 0.8847 88.47%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.6561 65.61%
Acute Oral Toxicity (c) III 0.7562 75.62%
Estrogen receptor binding + 0.7777 77.77%
Androgen receptor binding + 0.6289 62.89%
Thyroid receptor binding + 0.5240 52.40%
Glucocorticoid receptor binding + 0.5957 59.57%
Aromatase binding - 0.6764 67.64%
PPAR gamma + 0.6481 64.81%
Honey bee toxicity - 0.7071 70.71%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.7290 72.90%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.71% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.80% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.57% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.05% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.91% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.22% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.65% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.57% 89.00%
CHEMBL2581 P07339 Cathepsin D 90.98% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.41% 92.62%
CHEMBL220 P22303 Acetylcholinesterase 90.05% 94.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.97% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.30% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.56% 96.77%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.51% 97.36%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.77% 99.17%
CHEMBL2535 P11166 Glucose transporter 83.64% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.33% 97.14%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.10% 94.80%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.99% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.41% 95.89%
CHEMBL4208 P20618 Proteasome component C5 80.89% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 80.53% 94.73%

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.
Styrax japonicus

Cross-Links

Top
PubChem 11752938
NPASS NPC186316