Dendrodochol D

Details

• Internal ID: dd0a8dc1-aaf2-484c-81b6-da783cfbe685
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (1R,3aS,4R,5S,6R,7aS)-1-[(1E,3E,5R)-5-hydroxyhexa-1,3-dienyl]-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4,5,6-triol
• InChI: InChI=1S/C14H22O5/c1-8(15)4-2-3-5-12-9-6-11(16)14(18)13(17)10(9)7-19-12/h2-5,8-18H,6-7H2,1H3/b4-2+,5-3+/t8-,9+,10-,11-,12-,13-,14+/m1/s1
• InChI Key: KBKBJVZZIPXQCD-HGQLRBIYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₅
• Molecular Weight: 270.32 g/mol
• Exact Mass: 270.14672380 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -0.40
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

• CHEMBL3297835

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9059	90.59%
Caco-2	-	0.8025	80.25%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5878	58.78%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.9301	93.01%
OATP1B3 inhibitior	+	0.9780	97.80%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9568	95.68%
P-glycoprotein inhibitior	-	0.9577	95.77%
P-glycoprotein substrate	-	0.7926	79.26%
CYP3A4 substrate	-	0.5077	50.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7586	75.86%
CYP3A4 inhibition	-	0.9754	97.54%
CYP2C9 inhibition	-	0.9393	93.93%
CYP2C19 inhibition	-	0.9049	90.49%
CYP2D6 inhibition	-	0.9330	93.30%
CYP1A2 inhibition	-	0.7960	79.60%
CYP2C8 inhibition	-	0.9139	91.39%
CYP inhibitory promiscuity	-	0.9235	92.35%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5761	57.61%
Eye corrosion	-	0.9835	98.35%
Eye irritation	-	0.9923	99.23%
Skin irritation	-	0.7430	74.30%
Skin corrosion	-	0.9341	93.41%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4103	41.03%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.6795	67.95%
skin sensitisation	-	0.8508	85.08%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8986	89.86%
Acute Oral Toxicity (c)	III	0.4499	44.99%
Estrogen receptor binding	-	0.8003	80.03%
Androgen receptor binding	-	0.6966	69.66%
Thyroid receptor binding	-	0.6185	61.85%
Glucocorticoid receptor binding	-	0.5932	59.32%
Aromatase binding	-	0.7298	72.98%
PPAR gamma	-	0.5190	51.90%
Honey bee toxicity	-	0.7379	73.79%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.6801	68.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	95.28%	95.58%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.60%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.49%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.40%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.48%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.05%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.33%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.13%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.42%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 90682797
• LOTUS: LTS0051723
• wikiData: Q105138300