Flexinine

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	ee576573-c1ad-415e-9d3d-a6d5f89b6146
Taxonomy	Alkaloids and derivatives > Amaryllidaceae alkaloids > Crinine- and Haemanthamine-type amaryllidaceae alkaloids
IUPAC Name	(1S,13R,15R,16S,18R)-5,7,17-trioxa-12-azahexacyclo[10.6.2.01,13.02,10.04,8.016,18]icosa-2,4(8),9-trien-15-ol
SMILES (Canonical)	C1CN2CC3=CC4=C(C=C3C15C2CC(C6C5O6)O)OCO4
SMILES (Isomeric)	C1CN2CC3=CC4=C(C=C3[C@]15[C@H]2C[C@H]([C@H]6[C@@H]5O6)O)OCO4
InChI	InChI=1S/C16H17NO4/c18-10-5-13-16(15-14(10)21-15)1-2-17(13)6-8-3-11-12(4-9(8)16)20-7-19-11/h3-4,10,13-15,18H,1-2,5-7H2/t10-,13-,14+,15+,16+/m1/s1
InChI Key	WWSZBGJLESQTHB-DMHMKPBJSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₆H₁₇NO₄
Molecular Weight	287.31 g/mol
Exact Mass	287.11575802 g/mol
Topological Polar Surface Area (TPSA)	54.50 Å²
XlogP	0.90
Atomic LogP (AlogP)	0.77
H-Bond Acceptor	5
H-Bond Donor	1
Rotatable Bonds	0

Synonyms

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1,2-Epoxycrinan-3-ol (1beta,2beta,3alpha)-

509-88-6

Crinan-3-ol, 1,2-epoxy-, (1beta,2beta,3alpha)-

1,2-Epoxycrinan-3-ol

CHEMBL1997786

DTXSID00965140

NSC709250

NSC-709250

NCI60_038565

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	+	0.9787	97.87%
Caco-2	+	0.8505	85.05%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5233	52.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9516	95.16%
OATP1B3 inhibitior	+	0.9434	94.34%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.4764	47.64%
P-glycoprotein inhibitior	-	0.8669	86.69%
P-glycoprotein substrate	-	0.6479	64.79%
CYP3A4 substrate	+	0.5425	54.25%
CYP2C9 substrate	-	0.6104	61.04%
CYP2D6 substrate	+	0.4500	45.00%
CYP3A4 inhibition	-	0.5667	56.67%
CYP2C9 inhibition	-	0.9176	91.76%
CYP2C19 inhibition	-	0.7602	76.02%
CYP2D6 inhibition	-	0.5543	55.43%
CYP1A2 inhibition	-	0.5302	53.02%
CYP2C8 inhibition	-	0.9140	91.40%
CYP inhibitory promiscuity	-	0.9165	91.65%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5339	53.39%
Eye corrosion	-	0.9836	98.36%
Eye irritation	-	0.9301	93.01%
Skin irritation	-	0.7719	77.19%
Skin corrosion	-	0.9296	92.96%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4854	48.54%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.5803	58.03%
skin sensitisation	-	0.7971	79.71%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	+	0.5391	53.91%
Acute Oral Toxicity (c)	III	0.5935	59.35%
Estrogen receptor binding	+	0.6784	67.84%
Androgen receptor binding	+	0.5749	57.49%
Thyroid receptor binding	+	0.5907	59.07%
Glucocorticoid receptor binding	-	0.5232	52.32%
Aromatase binding	-	0.5435	54.35%
PPAR gamma	+	0.6997	69.97%
Honey bee toxicity	-	0.8038	80.38%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.6787	67.87%

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
CHEMBL4040	P28482	MAP kinase ERK2	98.15%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.68%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.93%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.93%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.95%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.86%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.06%	90.71%
CHEMBL261	P00915	Carbonic anhydrase I	88.86%	96.76%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.13%	93.40%
CHEMBL4208	P20618	Proteasome component C5	87.73%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.81%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.55%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.37%	100.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	85.21%	90.24%
CHEMBL3137261	O14744	PRMT5/MEP50 complex	85.14%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.71%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.51%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.02%	89.00%

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.