Dendrodochol B

Details

• Internal ID: c2d1e82b-cd86-4531-b352-ffb71ea8027b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
• IUPAC Name: (1R,2S,3R,4S,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-(hydroxymethyl)cyclohexane-1,2,3-triol
• InChI: InChI=1S/C14H22O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h2-7,10-18H,8-9H2,1H3/b3-2+,5-4+,7-6+/t10-,11+,12+,13+,14-/m0/s1
• InChI Key: NSRGKZSBLPAZRE-KIAXAYBVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₄
• Molecular Weight: 254.32 g/mol
• Exact Mass: 254.15180918 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.39
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• (1R,2S,3R,4S,5R)-5-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-(hydroxymethyl)cyclohexane-1,2,3-triol
• (1R,2S,3R,4S,5R)-5-((1E,3E,5E)-hepta-1,3,5-trienyl)-4-(hydroxymethyl)cyclohexane-1,2,3-triol
• RefChem:131820
• CHEMBL3297837
• CHEBI:198014

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6451	64.51%
Caco-2	-	0.7989	79.89%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7603	76.03%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.9189	91.89%
OATP1B3 inhibitior	+	0.9686	96.86%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9088	90.88%
BSEP inhibitior	-	0.9307	93.07%
P-glycoprotein inhibitior	-	0.9586	95.86%
P-glycoprotein substrate	-	0.8091	80.91%
CYP3A4 substrate	-	0.5426	54.26%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7903	79.03%
CYP3A4 inhibition	-	0.8739	87.39%
CYP2C9 inhibition	-	0.9405	94.05%
CYP2C19 inhibition	-	0.9406	94.06%
CYP2D6 inhibition	-	0.9211	92.11%
CYP1A2 inhibition	-	0.8524	85.24%
CYP2C8 inhibition	-	0.9297	92.97%
CYP inhibitory promiscuity	-	0.9474	94.74%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7434	74.34%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9794	97.94%
Skin irritation	-	0.7635	76.35%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6741	67.41%
Micronuclear	-	0.7841	78.41%
Hepatotoxicity	-	0.6447	64.47%
skin sensitisation	-	0.7052	70.52%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6317	63.17%
Acute Oral Toxicity (c)	III	0.5639	56.39%
Estrogen receptor binding	-	0.8224	82.24%
Androgen receptor binding	-	0.5613	56.13%
Thyroid receptor binding	-	0.7147	71.47%
Glucocorticoid receptor binding	-	0.5973	59.73%
Aromatase binding	-	0.7057	70.57%
PPAR gamma	-	0.5910	59.10%
Honey bee toxicity	-	0.8797	87.97%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.5440	54.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	96.84%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.34%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.37%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.77%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.25%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.99%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.88%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 90682798
• LOTUS: LTS0056310
• wikiData: Q75057455