11,11-Dimethyl-4b,5,10,10a-tetrahydrobenzo[b]fluorene-5,7,9-triol

Details

• Internal ID: e4047960-4ac2-4873-ab6d-a7bc1621d935
• Taxonomy: Benzenoids > Fluorenes
• IUPAC Name: 11,11-dimethyl-4b,5,10,10a-tetrahydrobenzo[b]fluorene-5,7,9-triol
• SMILES (Canonical): CC1(C2CC3=C(C=C(C=C3O)O)C(C2C4=CC=CC=C41)O)C
• SMILES (Isomeric): CC1(C2CC3=C(C=C(C=C3O)O)C(C2C4=CC=CC=C41)O)C
• InChI: InChI=1S/C19H20O3/c1-19(2)14-6-4-3-5-11(14)17-15(19)9-12-13(18(17)22)7-10(20)8-16(12)21/h3-8,15,17-18,20-22H,9H2,1-2H3
• InChI Key: FNWOQQNMNWVNRU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₃
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.14124450 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.38
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	-	0.5777	57.77%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6832	68.32%
OATP2B1 inhibitior	-	0.8505	85.05%
OATP1B1 inhibitior	+	0.8586	85.86%
OATP1B3 inhibitior	+	0.9513	95.13%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7595	75.95%
P-glycoprotein inhibitior	-	0.8780	87.80%
P-glycoprotein substrate	-	0.7338	73.38%
CYP3A4 substrate	+	0.5556	55.56%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	+	0.4216	42.16%
CYP3A4 inhibition	-	0.8583	85.83%
CYP2C9 inhibition	+	0.5706	57.06%
CYP2C19 inhibition	+	0.5464	54.64%
CYP2D6 inhibition	-	0.7412	74.12%
CYP1A2 inhibition	+	0.7263	72.63%
CYP2C8 inhibition	+	0.6418	64.18%
CYP inhibitory promiscuity	+	0.6329	63.29%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5808	58.08%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.8398	83.98%
Skin irritation	-	0.6500	65.00%
Skin corrosion	-	0.8214	82.14%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8167	81.67%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.6815	68.15%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.4512	45.12%
Acute Oral Toxicity (c)	III	0.7482	74.82%
Estrogen receptor binding	-	0.4844	48.44%
Androgen receptor binding	+	0.5926	59.26%
Thyroid receptor binding	+	0.6407	64.07%
Glucocorticoid receptor binding	+	0.5761	57.61%
Aromatase binding	+	0.6350	63.50%
PPAR gamma	+	0.7217	72.17%
Honey bee toxicity	-	0.8903	89.03%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9856	98.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.92%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.71%	93.40%
CHEMBL240	Q12809	HERG	93.56%	89.76%
CHEMBL2581	P07339	Cathepsin D	91.69%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.42%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.58%	86.33%
CHEMBL4208	P20618	Proteasome component C5	86.65%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.41%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.25%	95.89%

Plants that contains it

• Carex distachya

Cross-Links

• PubChem: 163059113
• LOTUS: LTS0018180
• wikiData: Q104998584