Strictanol

Details

• Internal ID: 2d923f33-0618-408d-91d1-6b99a8c830d0
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: (4S,15R)-15-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-5,7,9,11-tetraen-4-ol
• SMILES (Canonical): CCC12CCCN(C1)CCC3(C(=NC4=CC=CC=C43)CC2)O
• SMILES (Isomeric): CC[C@]12CCCN(C1)CC[C@]3(C(=NC4=CC=CC=C43)CC2)O
• InChI: InChI=1S/C19H26N2O/c1-2-18-9-5-12-21(14-18)13-11-19(22)15-6-3-4-7-16(15)20-17(19)8-10-18/h3-4,6-7,22H,2,5,8-14H2,1H3/t18-,19+/m1/s1
• InChI Key: QNNPSMFAKZAUMA-MOPGFXCFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆N₂O
• Molecular Weight: 298.40 g/mol
• Exact Mass: 298.204513457 g/mol
• Topological Polar Surface Area (TPSA): 35.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.64
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	+	0.8342	83.42%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.4929	49.29%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9151	91.51%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.6174	61.74%
P-glycoprotein inhibitior	-	0.8235	82.35%
P-glycoprotein substrate	-	0.5823	58.23%
CYP3A4 substrate	+	0.6042	60.42%
CYP2C9 substrate	-	0.8047	80.47%
CYP2D6 substrate	+	0.4152	41.52%
CYP3A4 inhibition	-	0.6441	64.41%
CYP2C9 inhibition	-	0.9186	91.86%
CYP2C19 inhibition	-	0.8709	87.09%
CYP2D6 inhibition	+	0.6934	69.34%
CYP1A2 inhibition	-	0.8878	88.78%
CYP2C8 inhibition	-	0.6369	63.69%
CYP inhibitory promiscuity	-	0.9230	92.30%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6573	65.73%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.9397	93.97%
Skin irritation	-	0.7492	74.92%
Skin corrosion	-	0.8347	83.47%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7551	75.51%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8113	81.13%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.8233	82.33%
Acute Oral Toxicity (c)	III	0.5747	57.47%
Estrogen receptor binding	+	0.6022	60.22%
Androgen receptor binding	-	0.5069	50.69%
Thyroid receptor binding	+	0.6610	66.10%
Glucocorticoid receptor binding	-	0.5765	57.65%
Aromatase binding	-	0.5540	55.40%
PPAR gamma	+	0.6019	60.19%
Honey bee toxicity	-	0.9351	93.51%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.5324	53.24%

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	96.69%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.98%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.64%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.58%	95.56%
CHEMBL4208	P20618	Proteasome component C5	89.44%	90.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	84.70%	96.25%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.99%	93.81%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.40%	93.10%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.96%	94.00%
CHEMBL3769292	Q9H773	dCTP pyrophosphatase 1	80.06%	94.40%

Plants that contains it

• Rhazya stricta

Cross-Links

• PubChem: 12314913
• LOTUS: LTS0138311
• wikiData: Q105224565