(1Z,4Z)-1,5-Bis(4-hydroxyphenyl)-1,4-pentadiene

Details

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Internal ID 0f865813-931c-4cbb-a30b-7d0518e2220c
Taxonomy Benzenoids > Benzene and substituted derivatives > Styrenes
IUPAC Name 4-[(1Z,4Z)-5-(4-hydroxyphenyl)penta-1,4-dienyl]phenol
SMILES (Canonical) C1=CC(=CC=C1C=CCC=CC2=CC=C(C=C2)O)O
SMILES (Isomeric) C1=CC(=CC=C1/C=C\C/C=C\C2=CC=C(C=C2)O)O
InChI InChI=1S/C17H16O2/c18-16-10-6-14(7-11-16)4-2-1-3-5-15-8-12-17(19)13-9-15/h2-13,18-19H,1H2/b4-2-,5-3-
InChI Key YAICIVXHPPILRT-JVLMNHKTSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C17H16O2
Molecular Weight 252.31 g/mol
Exact Mass 252.115029749 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.21
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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SCHEMBL23728175
di-(p-hydroxy-cis-styryl)methane
CHEBI:172493
4-[(1Z,4Z)-5-(4-hydroxyphenyl)penta-1,4-dienyl]phenol

2D Structure

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2D Structure of (1Z,4Z)-1,5-Bis(4-hydroxyphenyl)-1,4-pentadiene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9960 99.60%
Caco-2 + 0.7373 73.73%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7086 70.86%
OATP2B1 inhibitior - 0.8433 84.33%
OATP1B1 inhibitior + 0.8056 80.56%
OATP1B3 inhibitior + 0.7964 79.64%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.5494 54.94%
P-glycoprotein inhibitior - 0.9025 90.25%
P-glycoprotein substrate - 0.9830 98.30%
CYP3A4 substrate - 0.7641 76.41%
CYP2C9 substrate + 0.5716 57.16%
CYP2D6 substrate + 0.3705 37.05%
CYP3A4 inhibition - 0.6091 60.91%
CYP2C9 inhibition + 0.7134 71.34%
CYP2C19 inhibition + 0.9194 91.94%
CYP2D6 inhibition - 0.9103 91.03%
CYP1A2 inhibition + 0.8469 84.69%
CYP2C8 inhibition - 0.7197 71.97%
CYP inhibitory promiscuity + 0.8721 87.21%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5212 52.12%
Carcinogenicity (trinary) Non-required 0.5001 50.01%
Eye corrosion - 0.9367 93.67%
Eye irritation + 0.9830 98.30%
Skin irritation - 0.5235 52.35%
Skin corrosion - 0.9325 93.25%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4293 42.93%
Micronuclear - 0.5700 57.00%
Hepatotoxicity - 0.5569 55.69%
skin sensitisation + 0.9712 97.12%
Respiratory toxicity - 0.8333 83.33%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity - 0.8750 87.50%
Nephrotoxicity + 0.4603 46.03%
Acute Oral Toxicity (c) III 0.8003 80.03%
Estrogen receptor binding + 0.9557 95.57%
Androgen receptor binding + 0.8283 82.83%
Thyroid receptor binding + 0.5769 57.69%
Glucocorticoid receptor binding + 0.6698 66.98%
Aromatase binding + 0.8379 83.79%
PPAR gamma + 0.8470 84.70%
Honey bee toxicity - 0.9568 95.68%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9582 95.82%

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
CHEMBL242 Q92731 Estrogen receptor beta 93.91% 98.35%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 92.43% 91.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.38% 91.11%
CHEMBL3194 P02766 Transthyretin 86.59% 90.71%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.87% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.34% 86.33%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.04% 90.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.32% 95.56%

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.
Alpinia galanga
Castanopsis fissa
Ginkgo biloba
Quercus salicina
Sloanea rhodantha

Cross-Links

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PubChem 102326871
LOTUS LTS0035040
wikiData Q104991384