(inverted exclamation markA)-Emodin bianthrone

Details

Top
Internal ID 8646610c-ab44-4d0b-b7c0-f98e8f878c26
Taxonomy Benzenoids > Anthracenes
IUPAC Name (10S)-1,3,8-trihydroxy-6-methyl-10-[(9S)-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-10H-anthracen-9-one
SMILES (Canonical) CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)O)C=C(C=C3O)O
SMILES (Isomeric) CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@H]4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)O)C=C(C=C3O)O
InChI InChI=1S/C30H22O8/c1-11-3-15-23(17-7-13(31)9-21(35)27(17)29(37)25(15)19(33)5-11)24-16-4-12(2)6-20(34)26(16)30(38)28-18(24)8-14(32)10-22(28)36/h3-10,23-24,31-36H,1-2H3/t23-,24-/m0/s1
InChI Key UUXPVUHOWQPCSC-ZEQRLZLVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H22O8
Molecular Weight 510.50 g/mol
Exact Mass 510.13146766 g/mol
Topological Polar Surface Area (TPSA) 156.00 Ų
XlogP 5.80
Atomic LogP (AlogP) 4.59
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 1

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (inverted exclamation markA)-Emodin bianthrone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9874 98.74%
Caco-2 - 0.5178 51.78%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.8606 86.06%
OATP2B1 inhibitior - 0.5649 56.49%
OATP1B1 inhibitior + 0.9196 91.96%
OATP1B3 inhibitior + 0.8447 84.47%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.5575 55.75%
P-glycoprotein inhibitior - 0.5830 58.30%
P-glycoprotein substrate - 0.9700 97.00%
CYP3A4 substrate - 0.5775 57.75%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8240 82.40%
CYP3A4 inhibition + 0.5524 55.24%
CYP2C9 inhibition + 0.8601 86.01%
CYP2C19 inhibition - 0.5507 55.07%
CYP2D6 inhibition - 0.6835 68.35%
CYP1A2 inhibition + 0.8675 86.75%
CYP2C8 inhibition - 0.8000 80.00%
CYP inhibitory promiscuity - 0.5054 50.54%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8196 81.96%
Carcinogenicity (trinary) Non-required 0.6526 65.26%
Eye corrosion - 0.9930 99.30%
Eye irritation + 0.5513 55.13%
Skin irritation - 0.5707 57.07%
Skin corrosion - 0.9066 90.66%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8319 83.19%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.9250 92.50%
skin sensitisation - 0.8811 88.11%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity - 0.5889 58.89%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity + 0.6865 68.65%
Acute Oral Toxicity (c) III 0.7787 77.87%
Estrogen receptor binding + 0.7321 73.21%
Androgen receptor binding + 0.7139 71.39%
Thyroid receptor binding - 0.5333 53.33%
Glucocorticoid receptor binding + 0.7333 73.33%
Aromatase binding - 0.6693 66.93%
PPAR gamma + 0.7330 73.30%
Honey bee toxicity - 0.9148 91.48%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9843 98.43%

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
CHEMBL2581 P07339 Cathepsin D 94.23% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.23% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.01% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.21% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.17% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.45% 93.40%
CHEMBL1929 P47989 Xanthine dehydrogenase 85.21% 96.12%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.00% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 83.71% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.85% 90.71%
CHEMBL4208 P20618 Proteasome component C5 80.86% 90.00%

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.
Baccharis sulcata
Blechnum fluviatile
Frangula purshiana
Fridericia triplinervia
Garcinia smeathmanii
Maclura tinctoria
Magnolia figo
Ravenia spectabilis
Rhamnus prinoides
Stevia berlandieri

Cross-Links

Top
PubChem 12096290
NPASS NPC293545
ChEMBL CHEMBL464711
LOTUS LTS0178892
wikiData Q105279649