Debromoflustramine H

Details

• Internal ID: 8afe76b9-bcec-418b-a131-4c010fccfacf
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
• IUPAC Name: (3aS,8bS)-8b-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8-ol
• InChI: InChI=1S/C21H30N2O/c1-15(2)7-5-8-16(3)11-12-21-13-14-23(4)20(21)22-17-9-6-10-18(24)19(17)21/h6-7,9-11,20,22,24H,5,8,12-14H2,1-4H3/b16-11+/t20-,21-/m0/s1
• InChI Key: YXIHGJWSWBHRIE-IFLVGUDLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀N₂O
• Molecular Weight: 326.50 g/mol
• Exact Mass: 326.235813585 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 4.80
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• CHEMBL1078561

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9773	97.73%
Caco-2	+	0.6153	61.53%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4610	46.10%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.9094	90.94%
OATP1B3 inhibitior	+	0.9347	93.47%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.5183	51.83%
BSEP inhibitior	+	0.8547	85.47%
P-glycoprotein inhibitior	-	0.6515	65.15%
P-glycoprotein substrate	+	0.6463	64.63%
CYP3A4 substrate	+	0.6247	62.47%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.6777	67.77%
CYP3A4 inhibition	-	0.9256	92.56%
CYP2C9 inhibition	-	0.6770	67.70%
CYP2C19 inhibition	-	0.6716	67.16%
CYP2D6 inhibition	-	0.6105	61.05%
CYP1A2 inhibition	-	0.6123	61.23%
CYP2C8 inhibition	-	0.8320	83.20%
CYP inhibitory promiscuity	-	0.6330	63.30%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6457	64.57%
Eye corrosion	-	0.9830	98.30%
Eye irritation	-	0.9886	98.86%
Skin irritation	-	0.7498	74.98%
Skin corrosion	-	0.8836	88.36%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8835	88.35%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.5075	50.75%
skin sensitisation	-	0.8171	81.71%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.7108	71.08%
Acute Oral Toxicity (c)	III	0.6112	61.12%
Estrogen receptor binding	-	0.4851	48.51%
Androgen receptor binding	+	0.5977	59.77%
Thyroid receptor binding	+	0.7514	75.14%
Glucocorticoid receptor binding	+	0.7050	70.50%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.8267	82.67%
Honey bee toxicity	-	0.9105	91.05%
Biodegradation	-	1.0000	100.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9390	93.90%

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	98.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.39%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	97.00%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.59%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.80%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.22%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.58%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.15%	93.40%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.26%	95.89%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.95%	90.08%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.21%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.39%	97.50%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.61%	92.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.94%	85.14%
CHEMBL233	P35372	Mu opioid receptor	80.66%	97.93%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.41%	88.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.31%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44557713
• LOTUS: LTS0203002
• wikiData: Q105367709