Cryptoheptine

Details

• Internal ID: 125bf895-ad6f-4d66-8a6c-e44271a0260e
• Taxonomy: Organoheterocyclic compounds > Benzazepines
• IUPAC Name: 10-methyl-5,5a-dihydroindolo[3,2-b][1]benzazepin-12-one
• InChI: InChI=1S/C17H14N2O/c1-19-14-9-5-3-7-12(14)17-15(19)10-16(20)11-6-2-4-8-13(11)18-17/h2-10,17-18H,1H3
• InChI Key: IKTLJFPIZBHNFZ-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄N₂O
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.110613074 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL1172730
• 10-methyl-5,5a-dihydroindolo[3,2-b][1]benzazepin-12-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.9335	93.35%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6463	64.63%
OATP2B1 inhibitior	-	0.8472	84.72%
OATP1B1 inhibitior	+	0.9310	93.10%
OATP1B3 inhibitior	+	0.9471	94.71%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6818	68.18%
BSEP inhibitior	+	0.7564	75.64%
P-glycoprotein inhibitior	-	0.7597	75.97%
P-glycoprotein substrate	-	0.7011	70.11%
CYP3A4 substrate	+	0.5694	56.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8211	82.11%
CYP3A4 inhibition	+	0.6469	64.69%
CYP2C9 inhibition	-	0.5143	51.43%
CYP2C19 inhibition	+	0.5473	54.73%
CYP2D6 inhibition	+	0.6672	66.72%
CYP1A2 inhibition	+	0.8006	80.06%
CYP2C8 inhibition	-	0.9345	93.45%
CYP inhibitory promiscuity	+	0.9401	94.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Danger	0.4221	42.21%
Eye corrosion	-	0.9808	98.08%
Eye irritation	-	0.9692	96.92%
Skin irritation	-	0.7756	77.56%
Skin corrosion	-	0.9398	93.98%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6541	65.41%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8559	85.59%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5450	54.50%
Acute Oral Toxicity (c)	III	0.6217	62.17%
Estrogen receptor binding	+	0.9700	97.00%
Androgen receptor binding	+	0.7700	77.00%
Thyroid receptor binding	+	0.6252	62.52%
Glucocorticoid receptor binding	+	0.8293	82.93%
Aromatase binding	+	0.9078	90.78%
PPAR gamma	+	0.6853	68.53%
Honey bee toxicity	-	0.9356	93.56%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.8777	87.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.62%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	97.66%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.35%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.98%	96.09%
CHEMBL2535	P11166	Glucose transporter	84.84%	98.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.67%	97.25%
CHEMBL5332	Q13164	Mitogen-activated protein kinase 7	84.48%	92.64%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.70%	96.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.14%	85.14%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.76%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.59%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.27%	97.09%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.88%	96.67%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.85%	93.65%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.23%	95.89%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.85%	93.03%

Plants that contains it

• Cryptolepis sanguinolenta

Cross-Links

• PubChem: 10061250
• LOTUS: LTS0033528
• wikiData: Q105114917