Nobilone

Details

• Internal ID: e0291b54-e2d8-4650-91d6-dafeb08a3340
• Taxonomy: Benzenoids > Fluorenes
• IUPAC Name: 2,7-dihydroxy-4-methoxyfluoren-9-one
• InChI: InChI=1S/C14H10O4/c1-18-12-6-8(16)5-11-13(12)9-3-2-7(15)4-10(9)14(11)17/h2-6,15-16H,1H3
• InChI Key: GLMNDDJSYQXNSY-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀O₄
• Molecular Weight: 242.23 g/mol
• Exact Mass: 242.05790880 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.32
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 2,7-dihydroxy-4-methoxyfluoren-9-one
• RefChem:166231
• 924895-51-2
• CHEMBL385256
• SCHEMBL30502482
• 2,7-dihydroxy-4-methoxy-9-fluorenone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	-	0.6549	65.49%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8369	83.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8999	89.99%
OATP1B3 inhibitior	+	0.9822	98.22%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8125	81.25%
P-glycoprotein inhibitior	-	0.9041	90.41%
P-glycoprotein substrate	-	0.8654	86.54%
CYP3A4 substrate	-	0.5200	52.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3460	34.60%
CYP3A4 inhibition	-	0.5963	59.63%
CYP2C9 inhibition	+	0.7605	76.05%
CYP2C19 inhibition	+	0.8229	82.29%
CYP2D6 inhibition	-	0.7689	76.89%
CYP1A2 inhibition	+	0.9861	98.61%
CYP2C8 inhibition	-	0.6019	60.19%
CYP inhibitory promiscuity	+	0.6410	64.10%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7833	78.33%
Carcinogenicity (trinary)	Non-required	0.4291	42.91%
Eye corrosion	-	0.9807	98.07%
Eye irritation	+	0.9652	96.52%
Skin irritation	+	0.5055	50.55%
Skin corrosion	-	0.9775	97.75%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6847	68.47%
Micronuclear	+	0.8059	80.59%
Hepatotoxicity	-	0.5114	51.14%
skin sensitisation	-	0.9347	93.47%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.7507	75.07%
Acute Oral Toxicity (c)	III	0.4647	46.47%
Estrogen receptor binding	+	0.7858	78.58%
Androgen receptor binding	+	0.7395	73.95%
Thyroid receptor binding	-	0.5394	53.94%
Glucocorticoid receptor binding	+	0.7828	78.28%
Aromatase binding	+	0.5675	56.75%
PPAR gamma	-	0.5203	52.03%
Honey bee toxicity	-	0.9025	90.25%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6149	61.49%
Fish aquatic toxicity	+	0.9519	95.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.09%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.91%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.19%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	92.28%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.23%	86.33%
CHEMBL4208	P20618	Proteasome component C5	90.46%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.15%	96.09%
CHEMBL2535	P11166	Glucose transporter	88.15%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.64%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.84%	94.00%
CHEMBL3194	P02766	Transthyretin	80.74%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.31%	99.17%

Plants that contains it

• Dendrobium nobile

Cross-Links

• PubChem: 16104871
• NPASS: NPC103752
• ChEMBL: CHEMBL385256
• LOTUS: LTS0143660
• wikiData: Q105011064