1,7-Diphenylhept-1-ene-3,5-diol

Details

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Internal ID f57599bb-c5db-42d9-a3b7-2f77a1e8db5a
Taxonomy Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
IUPAC Name 1,7-diphenylhept-1-ene-3,5-diol
SMILES (Canonical) C1=CC=C(C=C1)CCC(CC(C=CC2=CC=CC=C2)O)O
SMILES (Isomeric) C1=CC=C(C=C1)CCC(CC(C=CC2=CC=CC=C2)O)O
InChI InChI=1S/C19H22O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-11,13,18-21H,12,14-15H2
InChI Key YSRHCYXKOMRFPK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H22O2
Molecular Weight 282.40 g/mol
Exact Mass 282.161979940 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.44
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,7-Diphenylhept-1-ene-3,5-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9510 95.10%
Caco-2 + 0.7578 75.78%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5555 55.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8982 89.82%
OATP1B3 inhibitior + 0.9407 94.07%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8838 88.38%
BSEP inhibitior - 0.7793 77.93%
P-glycoprotein inhibitior - 0.8423 84.23%
P-glycoprotein substrate - 0.7724 77.24%
CYP3A4 substrate - 0.6068 60.68%
CYP2C9 substrate + 0.5764 57.64%
CYP2D6 substrate + 0.3767 37.67%
CYP3A4 inhibition - 0.6457 64.57%
CYP2C9 inhibition - 0.6702 67.02%
CYP2C19 inhibition - 0.5551 55.51%
CYP2D6 inhibition - 0.8089 80.89%
CYP1A2 inhibition + 0.6785 67.85%
CYP2C8 inhibition - 0.6522 65.22%
CYP inhibitory promiscuity + 0.6808 68.08%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7439 74.39%
Carcinogenicity (trinary) Non-required 0.5616 56.16%
Eye corrosion - 0.9629 96.29%
Eye irritation + 0.5388 53.88%
Skin irritation - 0.5518 55.18%
Skin corrosion - 0.8350 83.50%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7743 77.43%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5069 50.69%
skin sensitisation + 0.5000 50.00%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.8979 89.79%
Acute Oral Toxicity (c) III 0.6430 64.30%
Estrogen receptor binding + 0.8193 81.93%
Androgen receptor binding + 0.6451 64.51%
Thyroid receptor binding - 0.6075 60.75%
Glucocorticoid receptor binding - 0.6423 64.23%
Aromatase binding - 0.4881 48.81%
PPAR gamma + 0.5520 55.20%
Honey bee toxicity - 0.8140 81.40%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.8408 84.08%

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
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 95.90% 94.62%
CHEMBL2581 P07339 Cathepsin D 95.66% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.50% 91.11%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 90.69% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.99% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.65% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.61% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.86% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.33% 94.08%
CHEMBL5805 Q9NR97 Toll-like receptor 8 86.25% 96.25%
CHEMBL2039 P27338 Monoamine oxidase B 86.13% 92.51%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.89% 99.17%
CHEMBL3902 P09211 Glutathione S-transferase Pi 85.32% 93.81%
CHEMBL3401 O75469 Pregnane X receptor 84.91% 94.73%
CHEMBL1907 P15144 Aminopeptidase N 84.49% 93.31%
CHEMBL221 P23219 Cyclooxygenase-1 83.92% 90.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.68% 95.50%

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 pinnanensis

Cross-Links

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PubChem 75115783
LOTUS LTS0180458
wikiData Q105360589