(1S,12R)-23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.9.2.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene

Details

• Internal ID: dbbf0f24-c0a3-4ca5-a1f3-b349e1fc5677
• Taxonomy: Benzenoids > Dibenzocycloheptenes
• IUPAC Name: (1S,12R)-23-methyl-5,7,16,18-tetraoxa-23-azahexacyclo[10.9.2.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene
• InChI: InChI=1S/C19H17NO4/c1-20-7-14-11-4-17-16(21-8-22-17)3-10(11)2-15(20)13-6-19-18(5-12(13)14)23-9-24-19/h3-6,14-15H,2,7-9H2,1H3/t14-,15+/m0/s1
• InChI Key: VCIZOTXPSIGTKG-LSDHHAIUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₇NO₄
• Molecular Weight: 323.30 g/mol
• Exact Mass: 323.11575802 g/mol
• Topological Polar Surface Area (TPSA): 40.20 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.82
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9757	97.57%
Caco-2	+	0.8669	86.69%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Lysosomes	0.5567	55.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9445	94.45%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8324	83.24%
P-glycoprotein inhibitior	-	0.7223	72.23%
P-glycoprotein substrate	-	0.8275	82.75%
CYP3A4 substrate	-	0.5064	50.64%
CYP2C9 substrate	-	0.6084	60.84%
CYP2D6 substrate	+	0.6403	64.03%
CYP3A4 inhibition	-	0.5497	54.97%
CYP2C9 inhibition	-	0.8995	89.95%
CYP2C19 inhibition	+	0.5237	52.37%
CYP2D6 inhibition	+	0.7963	79.63%
CYP1A2 inhibition	+	0.7721	77.21%
CYP2C8 inhibition	-	0.9781	97.81%
CYP inhibitory promiscuity	-	0.5268	52.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5938	59.38%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9384	93.84%
Skin irritation	-	0.7400	74.00%
Skin corrosion	-	0.9248	92.48%
Ames mutagenesis	+	0.5330	53.30%
Human Ether-a-go-go-Related Gene inhibition	+	0.6640	66.40%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.5031	50.31%
skin sensitisation	-	0.8360	83.60%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6950	69.50%
Estrogen receptor binding	+	0.8236	82.36%
Androgen receptor binding	+	0.5657	56.57%
Thyroid receptor binding	+	0.6058	60.58%
Glucocorticoid receptor binding	+	0.8663	86.63%
Aromatase binding	+	0.5602	56.02%
PPAR gamma	+	0.6835	68.35%
Honey bee toxicity	-	0.8476	84.76%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9386	93.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5697	Q9GZT9	Egl nine homolog 1	97.02%	93.40%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.69%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.50%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.48%	98.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	86.92%	86.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.41%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.00%	91.11%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	83.48%	80.96%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.32%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.14%	89.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.79%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.58%	85.14%
CHEMBL217	P14416	Dopamine D2 receptor	80.40%	95.62%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.40%	94.80%

Plants that contains it

• Roemeria refracta

Cross-Links

• PubChem: 162956259
• LOTUS: LTS0028103
• wikiData: Q105283730