11-Hydroxy-4,9-dimethyl-10-oxa-4,15-diazahexacyclo[10.9.1.01,5.07,12.015,22.016,21]docosa-16,18,20-trien-14-one

Details

• Internal ID: cb34bb95-7ece-47a1-a5c9-1e65dfc9352c
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
• IUPAC Name: 11-hydroxy-4,9-dimethyl-10-oxa-4,15-diazahexacyclo[10.9.1.01,5.07,12.015,22.016,21]docosa-16,18,20-trien-14-one
• InChI: InChI=1S/C21H26N2O3/c1-12-9-13-10-16-20(7-8-22(16)2)14-5-3-4-6-15(14)23-17(24)11-21(13,18(20)23)19(25)26-12/h3-6,12-13,16,18-19,25H,7-11H2,1-2H3
• InChI Key: UORNGGHOCMBINT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆N₂O₃
• Molecular Weight: 354.40 g/mol
• Exact Mass: 354.19434270 g/mol
• Topological Polar Surface Area (TPSA): 53.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.88
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9499	94.99%
Caco-2	+	0.8656	86.56%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5668	56.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9301	93.01%
OATP1B3 inhibitior	+	0.9381	93.81%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7800	78.00%
P-glycoprotein inhibitior	-	0.7442	74.42%
P-glycoprotein substrate	+	0.6004	60.04%
CYP3A4 substrate	+	0.6454	64.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7387	73.87%
CYP3A4 inhibition	-	0.8333	83.33%
CYP2C9 inhibition	-	0.8795	87.95%
CYP2C19 inhibition	-	0.7465	74.65%
CYP2D6 inhibition	-	0.6867	68.67%
CYP1A2 inhibition	-	0.8429	84.29%
CYP2C8 inhibition	-	0.9314	93.14%
CYP inhibitory promiscuity	-	0.9478	94.78%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6929	69.29%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9904	99.04%
Skin irritation	-	0.8123	81.23%
Skin corrosion	-	0.9359	93.59%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.5717	57.17%
skin sensitisation	-	0.8639	86.39%
Respiratory toxicity	+	0.9222	92.22%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.5680	56.80%
Acute Oral Toxicity (c)	III	0.5159	51.59%
Estrogen receptor binding	+	0.6545	65.45%
Androgen receptor binding	+	0.6699	66.99%
Thyroid receptor binding	+	0.5778	57.78%
Glucocorticoid receptor binding	-	0.5156	51.56%
Aromatase binding	+	0.5953	59.53%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8301	83.01%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8726	87.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.91%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.87%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.84%	98.95%
CHEMBL4208	P20618	Proteasome component C5	90.66%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.30%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.22%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.63%	97.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.63%	100.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.45%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.11%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.77%	97.14%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.15%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.91%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.79%	99.23%

Plants that contains it

• Strychnos henningsii

Cross-Links

• PubChem: 163192464
• LOTUS: LTS0182570
• wikiData: Q105276538