Strychnicine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	66cf507c-5c94-4636-908d-3291eb825227
Taxonomy	Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name	15-hydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14(19),15,17-tetraene-12,20-dione
SMILES (Canonical)	CN1CCC23C4C5C(CC2=O)C(=CCOC5CC(=O)N4C6=C3C=CC=C6O)C1
SMILES (Isomeric)	CN1CCC23C4C5C(CC2=O)C(=CCOC5CC(=O)N4C6=C3C=CC=C6O)C1
InChI	InChI=1S/C22H24N2O4/c1-23-7-6-22-14-3-2-4-15(25)20(14)24-18(27)10-16-19(21(22)24)13(9-17(22)26)12(11-23)5-8-28-16/h2-5,13,16,19,21,25H,6-11H2,1H3
InChI Key	ZMTYENXGROJCEA-UHFFFAOYSA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₂H₂₄N₂O₄
Molecular Weight	380.40 g/mol
Exact Mass	380.17360725 g/mol
Topological Polar Surface Area (TPSA)	70.10 Å²
XlogP	-0.10
Atomic LogP (AlogP)	1.61
H-Bond Acceptor	5
H-Bond Donor	1
Rotatable Bonds	0

Synonyms

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Vomicin

16,19-Secostrychnidine-10,16-dione, 4-hydroxy-19-methyl-

SCHEMBL3371645

DTXSID70871608

ZMTYENXGROJCEA-UHFFFAOYSA-N

FT-0776445

(1S,10S,22R,23R,24S)-15-hydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.0^{1,24.0^{6,22.0^{10,23.0^{14,19]tetracosa-6,14(19),15,17-tetraene-12,20-dione

10-Hydroxy-15-methyl-4a,5,12,12a,12b,12c-hexahydro-11H-6a,4-(ethanoiminomethano)-1-oxa-10b-azacyclohepta[1,2,3-cd]fluoranthene-6,11(2H)-dione

12H-6a,4-(Ethaniminomethano)indolo[3,2,1-ij]oxepino[2,3,4-de]quinolin e, 16,19-secostrychnidine-10,16-dione deriv.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9868	98.68%
Caco-2	+	0.8752	87.52%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6945	69.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9265	92.65%
OATP1B3 inhibitior	+	0.9457	94.57%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5986	59.86%
P-glycoprotein inhibitior	-	0.5905	59.05%
P-glycoprotein substrate	+	0.5315	53.15%
CYP3A4 substrate	+	0.6711	67.11%
CYP2C9 substrate	-	0.6087	60.87%
CYP2D6 substrate	+	0.3545	35.45%
CYP3A4 inhibition	-	0.9537	95.37%
CYP2C9 inhibition	-	0.9106	91.06%
CYP2C19 inhibition	-	0.8675	86.75%
CYP2D6 inhibition	-	0.9238	92.38%
CYP1A2 inhibition	-	0.8694	86.94%
CYP2C8 inhibition	-	0.6496	64.96%
CYP inhibitory promiscuity	-	0.9667	96.67%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5464	54.64%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.9803	98.03%
Skin irritation	-	0.7837	78.37%
Skin corrosion	-	0.9291	92.91%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7540	75.40%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.5044	50.44%
skin sensitisation	-	0.8437	84.37%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.7945	79.45%
Acute Oral Toxicity (c)	III	0.5109	51.09%
Estrogen receptor binding	-	0.4898	48.98%
Androgen receptor binding	+	0.6883	68.83%
Thyroid receptor binding	-	0.6159	61.59%
Glucocorticoid receptor binding	+	0.6495	64.95%
Aromatase binding	-	0.5350	53.50%
PPAR gamma	-	0.5445	54.45%
Honey bee toxicity	-	0.9141	91.41%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9157	91.57%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	96.56%	96.09%
CHEMBL204	P00734	Thrombin	96.43%	96.01%
CHEMBL2581	P07339	Cathepsin D	95.60%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.52%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.23%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.53%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.54%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.83%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.65%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.58%	93.40%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.23%	93.03%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	87.25%	100.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	87.15%	96.39%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.17%	93.65%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.66%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.29%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.81%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.71%	91.11%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.28%	97.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.