Dendryol F

Details

• Internal ID: a61dea66-23a8-4082-b4a4-dcfb7504bb43
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: (3R,4R,4aR,9aR,10S)-3,4,5,10-tetrahydroxy-7-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one
• InChI: InChI=1S/C15H18O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h4-5,7,9,12,14-17,19-20H,2-3H2,1H3/t7-,9-,12+,14+,15-/m1/s1
• InChI Key: MWCGPXUTXLUBCW-ASGATMAYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₅
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.11542367 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.68
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9559	95.59%
Caco-2	-	0.7881	78.81%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7047	70.47%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.9153	91.53%
OATP1B3 inhibitior	+	0.9705	97.05%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9571	95.71%
BSEP inhibitior	-	0.9345	93.45%
P-glycoprotein inhibitior	-	0.9635	96.35%
P-glycoprotein substrate	-	0.9043	90.43%
CYP3A4 substrate	+	0.5119	51.19%
CYP2C9 substrate	-	0.5743	57.43%
CYP2D6 substrate	-	0.7866	78.66%
CYP3A4 inhibition	-	0.7174	71.74%
CYP2C9 inhibition	-	0.8298	82.98%
CYP2C19 inhibition	-	0.8347	83.47%
CYP2D6 inhibition	-	0.8765	87.65%
CYP1A2 inhibition	+	0.7793	77.93%
CYP2C8 inhibition	-	0.9168	91.68%
CYP inhibitory promiscuity	-	0.8970	89.70%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5657	56.57%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.9110	91.10%
Skin irritation	+	0.5579	55.79%
Skin corrosion	-	0.7313	73.13%
Ames mutagenesis	-	0.5370	53.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6676	66.76%
Micronuclear	-	0.5541	55.41%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.5351	53.51%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5713	57.13%
Acute Oral Toxicity (c)	III	0.6866	68.66%
Estrogen receptor binding	-	0.4821	48.21%
Androgen receptor binding	+	0.6460	64.60%
Thyroid receptor binding	-	0.5959	59.59%
Glucocorticoid receptor binding	+	0.5605	56.05%
Aromatase binding	-	0.8629	86.29%
PPAR gamma	+	0.5938	59.38%
Honey bee toxicity	-	0.9168	91.68%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.7841	78.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.70%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.23%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.41%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.33%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.27%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	90.07%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.99%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.74%	93.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.93%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.26%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.02%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.02%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.89%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586808
• LOTUS: LTS0214655
• wikiData: Q77515011