5-[16-(3,5-Dihydroxyphenyl)hexadec-8-enyl]benzene-1,3-diol

Details

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Internal ID 27a09649-1a57-43d0-b554-57440ff8d3e7
Taxonomy Benzenoids > Phenols > Benzenediols > Resorcinols
IUPAC Name 5-[16-(3,5-dihydroxyphenyl)hexadec-8-enyl]benzene-1,3-diol
SMILES (Canonical) C1=C(C=C(C=C1O)O)CCCCCCCC=CCCCCCCCC2=CC(=CC(=C2)O)O
SMILES (Isomeric) C1=C(C=C(C=C1O)O)CCCCCCCC=CCCCCCCCC2=CC(=CC(=C2)O)O
InChI InChI=1S/C28H40O4/c29-25-17-23(18-26(30)21-25)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-24-19-27(31)22-28(32)20-24/h1-2,17-22,29-32H,3-16H2
InChI Key ODGCEQWGAFQNAU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H40O4
Molecular Weight 440.60 g/mol
Exact Mass 440.29265975 g/mol
Topological Polar Surface Area (TPSA) 80.90 Ų
XlogP 9.40
Atomic LogP (AlogP) 7.53
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[16-(3,5-Dihydroxyphenyl)hexadec-8-enyl]benzene-1,3-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9128 91.28%
Caco-2 - 0.7637 76.37%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7736 77.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8111 81.11%
OATP1B3 inhibitior + 0.9505 95.05%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7838 78.38%
BSEP inhibitior + 0.7867 78.67%
P-glycoprotein inhibitior + 0.7389 73.89%
P-glycoprotein substrate - 0.9393 93.93%
CYP3A4 substrate - 0.6149 61.49%
CYP2C9 substrate - 0.6147 61.47%
CYP2D6 substrate + 0.3954 39.54%
CYP3A4 inhibition + 0.9099 90.99%
CYP2C9 inhibition + 0.7071 70.71%
CYP2C19 inhibition + 0.6840 68.40%
CYP2D6 inhibition - 0.8405 84.05%
CYP1A2 inhibition + 0.6901 69.01%
CYP2C8 inhibition - 0.6288 62.88%
CYP inhibitory promiscuity + 0.8304 83.04%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7562 75.62%
Carcinogenicity (trinary) Non-required 0.6300 63.00%
Eye corrosion - 0.9693 96.93%
Eye irritation - 0.5510 55.10%
Skin irritation - 0.6431 64.31%
Skin corrosion - 0.8990 89.90%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8602 86.02%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.7217 72.17%
skin sensitisation - 0.6087 60.87%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity - 0.5830 58.30%
Mitochondrial toxicity - 0.6500 65.00%
Nephrotoxicity - 0.7432 74.32%
Acute Oral Toxicity (c) III 0.7875 78.75%
Estrogen receptor binding + 0.8393 83.93%
Androgen receptor binding + 0.5761 57.61%
Thyroid receptor binding + 0.5619 56.19%
Glucocorticoid receptor binding - 0.5160 51.60%
Aromatase binding + 0.5347 53.47%
PPAR gamma + 0.8270 82.70%
Honey bee toxicity - 0.9574 95.74%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity + 0.6662 66.62%
Fish aquatic toxicity + 0.9875 98.75%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.75% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.45% 99.17%
CHEMBL2581 P07339 Cathepsin D 91.10% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.56% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 83.36% 94.73%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 82.09% 83.57%
CHEMBL233 P35372 Mu opioid receptor 81.44% 97.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.43% 86.33%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 81.22% 92.95%

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.
Grevillea glauca
Hakea trifurcata

Cross-Links

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PubChem 85129102
LOTUS LTS0169366
wikiData Q105189832