PlantaeDB Logo
Login Sign-up

Altenusin

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 6e7b7460-a279-45bf-bbd3-232841652a3a
Taxonomy Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
IUPAC Name 2-(4,5-dihydroxy-2-methylphenyl)-6-hydroxy-4-methoxybenzoic acid
SMILES (Canonical) CC1=CC(=C(C=C1C2=C(C(=CC(=C2)OC)O)C(=O)O)O)O
SMILES (Isomeric) CC1=CC(=C(C=C1C2=C(C(=CC(=C2)OC)O)C(=O)O)O)O
InChI InChI=1S/C15H14O6/c1-7-3-11(16)12(17)6-9(7)10-4-8(21-2)5-13(18)14(10)15(19)20/h3-6,16-18H,1-2H3,(H,19,20)
InChI Key ADPBTBPPIIKLEH-UHFFFAOYSA-N
Popularity 22 references in papers

Physical and Chemical Properties

Top
Molecular Formula C15H14O6
Molecular Weight 290.27 g/mol
Exact Mass 290.07903816 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.49
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

Top
31186-12-6
Alutenusin
2-(4,5-dihydroxy-2-methylphenyl)-6-hydroxy-4-methoxybenzoic acid
MLS000877038
WM31322YA1
[1,1'-Biphenyl]-2-carboxylicacid, 3,4',5'-trihydroxy-5-methoxy-2'-methyl-
SMR000440664
3,4',5'-Trihydroxy-5-methoxy-2'-methyl-[1,1'-biphenyl]-2-carboxylic acid
2-(4,5-dihydroxy-2-methyl-phenyl)-6-hydroxy-4-methoxy-benzoic acid
(1,1'-BIPHENYL)-2-CARBOXYLIC ACID, 3,4',5'-TRIHYDROXY-5-METHOXY-2'-METHYL-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Altenusin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9322 93.22%
Caco-2 + 0.6350 63.50%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.8383 83.83%
OATP2B1 inhibitior - 0.5610 56.10%
OATP1B1 inhibitior + 0.9407 94.07%
OATP1B3 inhibitior + 0.8723 87.23%
MATE1 inhibitior - 0.5600 56.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.6090 60.90%
P-glycoprotein inhibitior - 0.8953 89.53%
P-glycoprotein substrate - 0.9697 96.97%
CYP3A4 substrate - 0.5883 58.83%
CYP2C9 substrate - 0.6258 62.58%
CYP2D6 substrate - 0.8886 88.86%
CYP3A4 inhibition - 0.8116 81.16%
CYP2C9 inhibition - 0.7515 75.15%
CYP2C19 inhibition - 0.8362 83.62%
CYP2D6 inhibition - 0.9411 94.11%
CYP1A2 inhibition - 0.6720 67.20%
CYP2C8 inhibition - 0.6324 63.24%
CYP inhibitory promiscuity - 0.6066 60.66%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8034 80.34%
Carcinogenicity (trinary) Non-required 0.6751 67.51%
Eye corrosion - 0.9834 98.34%
Eye irritation + 0.8934 89.34%
Skin irritation - 0.6713 67.13%
Skin corrosion - 0.8976 89.76%
Ames mutagenesis - 0.7208 72.08%
Human Ether-a-go-go-Related Gene inhibition - 0.6801 68.01%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5340 53.40%
skin sensitisation - 0.8662 86.62%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity + 0.6277 62.77%
Acute Oral Toxicity (c) III 0.6192 61.92%
Estrogen receptor binding + 0.8447 84.47%
Androgen receptor binding + 0.6445 64.45%
Thyroid receptor binding + 0.5486 54.86%
Glucocorticoid receptor binding + 0.8458 84.58%
Aromatase binding - 0.5264 52.64%
PPAR gamma + 0.6926 69.26%
Honey bee toxicity - 0.9444 94.44%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9824 98.24%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL1293236 P46063 ATP-dependent DNA helicase Q1 39810.7 nM
 Potency
 via CMAUP
CHEMBL2392 P06746 DNA polymerase beta 19952.6 nM
 Potency
 via CMAUP
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 4147.65 nM
 IC50
 via CMAUP
CHEMBL1293226 B2RXH2 Lysine-specific demethylase 4D-like 14125.4 nM
 Potency
 via CMAUP
CHEMBL2608 P10253 Lysosomal alpha-glucosidase 15848.9 nM
 Potency
 via CMAUP
CHEMBL4040 P28482 MAP kinase ERK2 15848.9 nM
 Potency
 via CMAUP
CHEMBL1293224 P10636 Microtubule-associated protein tau 28183.8 nM
25118.9 nM
22387.2 nM
 Potency
Potency
Potency
 via CMAUP
via CMAUP
via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.47% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.58% 95.56%
CHEMBL4208 P20618 Proteasome component C5 89.71% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.27% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.75% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.48% 99.17%
CHEMBL2581 P07339 Cathepsin D 86.63% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.54% 96.95%
CHEMBL3194 P02766 Transthyretin 85.73% 90.71%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 85.06% 96.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.00% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.95% 86.33%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.25% 94.42%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.81% 97.21%
CHEMBL1811 P34995 Prostanoid EP1 receptor 80.85% 95.71%
CHEMBL3401 O75469 Pregnane X receptor 80.84% 94.73%
CHEMBL2535 P11166 Glucose transporter 80.55% 98.75%

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.
Sonneratia alba
Vaccaria hispanica

Cross-Links

Top
PubChem 6918469
NPASS NPC138978
ChEMBL CHEMBL483531
LOTUS LTS0126180
wikiData Q27292712