1,7-Diphenylheptane-1,3,5,7-tetrol

Details

• Internal ID: 1f2871b9-de5b-49ca-9622-c406e947e313
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 1,7-diphenylheptane-1,3,5,7-tetrol
• SMILES (Canonical): C1=CC=C(C=C1)C(CC(CC(CC(C2=CC=CC=C2)O)O)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)C(CC(CC(CC(C2=CC=CC=C2)O)O)O)O
• InChI: InChI=1S/C19H24O4/c20-16(12-18(22)14-7-3-1-4-8-14)11-17(21)13-19(23)15-9-5-2-6-10-15/h1-10,16-23H,11-13H2
• InChI Key: LZKJEHZOSHVRBN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₄
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.16745924 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8230	82.30%
Caco-2	-	0.5342	53.42%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7119	71.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9476	94.76%
OATP1B3 inhibitior	+	0.9526	95.26%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8937	89.37%
P-glycoprotein inhibitior	-	0.8424	84.24%
P-glycoprotein substrate	-	0.9454	94.54%
CYP3A4 substrate	-	0.7886	78.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4731	47.31%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.7014	70.14%
CYP2C19 inhibition	-	0.5396	53.96%
CYP2D6 inhibition	-	0.8388	83.88%
CYP1A2 inhibition	-	0.6097	60.97%
CYP2C8 inhibition	-	0.9741	97.41%
CYP inhibitory promiscuity	+	0.5169	51.69%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6911	69.11%
Carcinogenicity (trinary)	Non-required	0.7018	70.18%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.5412	54.12%
Skin irritation	-	0.6522	65.22%
Skin corrosion	-	0.9189	91.89%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3997	39.97%
Micronuclear	-	0.6441	64.41%
Hepatotoxicity	+	0.5784	57.84%
skin sensitisation	-	0.7740	77.40%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7866	78.66%
Acute Oral Toxicity (c)	III	0.6978	69.78%
Estrogen receptor binding	+	0.6042	60.42%
Androgen receptor binding	-	0.6896	68.96%
Thyroid receptor binding	-	0.5093	50.93%
Glucocorticoid receptor binding	-	0.6245	62.45%
Aromatase binding	-	0.5432	54.32%
PPAR gamma	+	0.5658	56.58%
Honey bee toxicity	-	0.8856	88.56%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8305	83.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	95.48%	90.17%
CHEMBL2581	P07339	Cathepsin D	93.47%	98.95%
CHEMBL3902	P09211	Glutathione S-transferase Pi	91.91%	93.81%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.79%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.43%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.16%	96.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.38%	94.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.27%	95.56%

Plants that contains it

• Dioscorea spongiosa

Cross-Links

• PubChem: 86008636
• LOTUS: LTS0055328
• wikiData: Q105159947