PlantaeDB Logo
Login Sign-up

(-)-(7'S,8'S)-threo-carolignan Y

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 a1069188-7bec-430e-a9ad-4c4f3f8aa7ba
Taxonomy Lignans, neolignans and related compounds
IUPAC Name [(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl]-2-methoxyphenoxy]-3-methoxypropyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical) COC1=C(C=CC(=C1)CCCOC(=O)C=CC2=CC(=C(C=C2)O)OC)OC(COC(=O)C=CC3=CC=C(C=C3)O)C(C4=CC(=C(C=C4)O)OC)OC
SMILES (Isomeric) COC1=C(C=CC(=C1)CCCOC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O[C@@H](COC(=O)/C=C/C3=CC=C(C=C3)O)[C@H](C4=CC(=C(C=C4)O)OC)OC
InChI InChI=1S/C40H42O12/c1-46-34-22-28(9-16-31(34)42)12-20-38(44)50-21-5-6-27-10-18-33(36(23-27)48-3)52-37(40(49-4)29-13-17-32(43)35(24-29)47-2)25-51-39(45)19-11-26-7-14-30(41)15-8-26/h7-20,22-24,37,40-43H,5-6,21,25H2,1-4H3/b19-11+,20-12+/t37-,40-/m0/s1
InChI Key XJRGSDSGSICBNP-LJAWTHKASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C40H42O12
Molecular Weight 714.80 g/mol
Exact Mass 714.26762677 g/mol
Topological Polar Surface Area (TPSA) 159.00 Ų
XlogP 6.80
Atomic LogP (AlogP) 6.41
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 18

Synonyms

Top
RefChem:934632
GlyTouCan:G11469AW
G11469AW
((2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-(3-((E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxypropyl)-2-methoxyphenoxy)-3-methoxypropyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
CHEBI:70668
Q27139000

2D Structure

Top
2D Structure of (-)-(7'S,8'S)-threo-carolignan Y

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9323 93.23%
Caco-2 - 0.8471 84.71%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8931 89.31%
OATP2B1 inhibitior + 0.5741 57.41%
OATP1B1 inhibitior + 0.8486 84.86%
OATP1B3 inhibitior + 0.8655 86.55%
MATE1 inhibitior - 0.6000 60.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9914 99.14%
P-glycoprotein inhibitior + 0.8629 86.29%
P-glycoprotein substrate + 0.6839 68.39%
CYP3A4 substrate + 0.6718 67.18%
CYP2C9 substrate - 0.7923 79.23%
CYP2D6 substrate - 0.8205 82.05%
CYP3A4 inhibition - 0.7575 75.75%
CYP2C9 inhibition + 0.6436 64.36%
CYP2C19 inhibition - 0.5197 51.97%
CYP2D6 inhibition - 0.8828 88.28%
CYP1A2 inhibition + 0.5230 52.30%
CYP2C8 inhibition + 0.8911 89.11%
CYP inhibitory promiscuity - 0.7335 73.35%
UGT catelyzed + 0.5362 53.62%
Carcinogenicity (binary) - 0.7714 77.14%
Carcinogenicity (trinary) Non-required 0.6893 68.93%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9209 92.09%
Skin irritation - 0.9083 90.83%
Skin corrosion - 0.9774 97.74%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8551 85.51%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.7395 73.95%
skin sensitisation - 0.8366 83.66%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity - 0.8000 80.00%
Nephrotoxicity - 0.8070 80.70%
Acute Oral Toxicity (c) III 0.7667 76.67%
Estrogen receptor binding + 0.8518 85.18%
Androgen receptor binding + 0.8439 84.39%
Thyroid receptor binding + 0.6648 66.48%
Glucocorticoid receptor binding + 0.8087 80.87%
Aromatase binding - 0.4840 48.40%
PPAR gamma + 0.7432 74.32%
Honey bee toxicity - 0.7848 78.48%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9699 96.99%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.94% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.03% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.92% 99.17%
CHEMBL3194 P02766 Transthyretin 95.84% 90.71%
CHEMBL2581 P07339 Cathepsin D 95.59% 98.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.60% 96.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.84% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.07% 94.45%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.30% 89.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.29% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.11% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.78% 90.71%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 88.50% 96.09%
CHEMBL2535 P11166 Glucose transporter 88.45% 98.75%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.31% 89.67%
CHEMBL1255126 O15151 Protein Mdm4 87.34% 90.20%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.16% 91.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.71% 95.56%
CHEMBL4208 P20618 Proteasome component C5 86.19% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.60% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.31% 96.95%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 84.29% 97.31%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.40% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.13% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.49% 97.21%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.21% 89.50%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.22% 85.00%

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.
There are no matching plants.

Cross-Links

Top
PubChem 49831493
NPASS NPC254465