10-Hydroxystrychnin

Details

• Internal ID: 781bfccf-6e01-491d-8c65-45bc818818ca
• Taxonomy: Alkaloids and derivatives > Strychnos alkaloids
• IUPAC Name: (4aR,5aS,8aR,15bR)-5-hydroxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-one
• InChI: InChI=1S/C21H22N2O3/c24-15-9-14-17-16-11(5-8-26-14)10-22-7-6-21(20(22)18(16)25)12-3-1-2-4-13(12)23(15)19(17)21/h1-5,14,16-20,25H,6-10H2/t14?,16-,17+,18?,19?,20+,21+/m0/s1
• InChI Key: FPDJVLKOXGXXRK-NMIQARLGSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂N₂O₃
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.16304257 g/mol
• Topological Polar Surface Area (TPSA): 53.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.06
• 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	+	0.9832	98.32%
Caco-2	+	0.8993	89.93%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7591	75.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9342	93.42%
OATP1B3 inhibitior	+	0.9489	94.89%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.7000	70.00%
BSEP inhibitior	+	0.6590	65.90%
P-glycoprotein inhibitior	-	0.6142	61.42%
P-glycoprotein substrate	-	0.5309	53.09%
CYP3A4 substrate	+	0.6204	62.04%
CYP2C9 substrate	-	0.8096	80.96%
CYP2D6 substrate	+	0.3768	37.68%
CYP3A4 inhibition	-	0.9321	93.21%
CYP2C9 inhibition	-	0.8997	89.97%
CYP2C19 inhibition	-	0.8749	87.49%
CYP2D6 inhibition	-	0.9163	91.63%
CYP1A2 inhibition	-	0.8039	80.39%
CYP2C8 inhibition	-	0.7149	71.49%
CYP inhibitory promiscuity	-	0.8737	87.37%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5719	57.19%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.9832	98.32%
Skin irritation	-	0.7842	78.42%
Skin corrosion	-	0.9223	92.23%
Ames mutagenesis	-	0.6137	61.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6832	68.32%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5190	51.90%
skin sensitisation	-	0.8302	83.02%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	+	0.8077	80.77%
Acute Oral Toxicity (c)	I	0.5414	54.14%
Estrogen receptor binding	+	0.5510	55.10%
Androgen receptor binding	+	0.6470	64.70%
Thyroid receptor binding	-	0.6672	66.72%
Glucocorticoid receptor binding	-	0.7687	76.87%
Aromatase binding	-	0.6657	66.57%
PPAR gamma	+	0.5892	58.92%
Honey bee toxicity	-	0.8089	80.89%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.7284	72.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.95%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.17%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.54%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.51%	95.56%
CHEMBL204	P00734	Thrombin	91.17%	96.01%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.46%	86.33%
CHEMBL2581	P07339	Cathepsin D	90.01%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.08%	97.09%
CHEMBL217	P14416	Dopamine D2 receptor	87.28%	95.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.53%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.18%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.57%	95.89%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	83.81%	95.48%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.85%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.19%	99.23%

Plants that contains it

• Strychnos ignatii

Cross-Links

• PubChem: 129649752
• LOTUS: LTS0205240
• wikiData: Q104999103