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Circumcin 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

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Internal ID 37f642ee-c0d3-49f1-8c99-f061e1272adc
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 3-hydroxy-1,4-bis(4-hydroxyphenyl)butan-2-one
SMILES (Canonical) C1=CC(=CC=C1CC(C(=O)CC2=CC=C(C=C2)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1CC(C(=O)CC2=CC=C(C=C2)O)O)O
InChI InChI=1S/C16H16O4/c17-13-5-1-11(2-6-13)9-15(19)16(20)10-12-3-7-14(18)8-4-12/h1-8,15,17-19H,9-10H2
InChI Key GHFNRZWUUPDAKZ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C16H16O4
Molecular Weight 272.29 g/mol
Exact Mass 272.10485899 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.81
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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SCHEMBL450960
CHEMBL2414910

2D Structure

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2D Structure of Circumcin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9858 98.58%
Caco-2 - 0.6465 64.65%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8927 89.27%
OATP2B1 inhibitior - 0.8582 85.82%
OATP1B1 inhibitior + 0.9124 91.24%
OATP1B3 inhibitior - 0.2134 21.34%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.5175 51.75%
P-glycoprotein inhibitior - 0.9370 93.70%
P-glycoprotein substrate - 0.9324 93.24%
CYP3A4 substrate - 0.6476 64.76%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate + 0.3632 36.32%
CYP3A4 inhibition - 0.7688 76.88%
CYP2C9 inhibition - 0.8782 87.82%
CYP2C19 inhibition - 0.7828 78.28%
CYP2D6 inhibition - 0.9360 93.60%
CYP1A2 inhibition - 0.7878 78.78%
CYP2C8 inhibition - 0.6865 68.65%
CYP inhibitory promiscuity - 0.7905 79.05%
UGT catelyzed + 0.5362 53.62%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.6096 60.96%
Eye corrosion - 0.9711 97.11%
Eye irritation + 0.7588 75.88%
Skin irritation - 0.5954 59.54%
Skin corrosion - 0.9651 96.51%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5540 55.40%
Micronuclear + 0.5018 50.18%
Hepatotoxicity - 0.5216 52.16%
skin sensitisation + 0.5319 53.19%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.5059 50.59%
Mitochondrial toxicity - 0.6875 68.75%
Nephrotoxicity - 0.7191 71.91%
Acute Oral Toxicity (c) III 0.8336 83.36%
Estrogen receptor binding + 0.7679 76.79%
Androgen receptor binding + 0.7084 70.84%
Thyroid receptor binding + 0.5855 58.55%
Glucocorticoid receptor binding + 0.6175 61.75%
Aromatase binding + 0.6234 62.34%
PPAR gamma + 0.8029 80.29%
Honey bee toxicity - 0.9295 92.95%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity + 0.9344 93.44%

Targets

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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 96.30% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.14% 96.09%
CHEMBL1255126 O15151 Protein Mdm4 85.85% 90.20%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.04% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.84% 99.17%
CHEMBL1944 P08473 Neprilysin 83.18% 92.63%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.05% 95.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.27% 91.11%

Plants that contains it

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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

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PubChem 66689766
LOTUS LTS0062123
wikiData Q77382876