Flavinantine

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	1a81f2aa-3403-453e-9dfe-6a6acb68f075
Taxonomy	Benzenoids > Phenanthrenes and derivatives
IUPAC Name	(1R,9R)-4-hydroxy-5,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one
SMILES (Canonical)	CN1CCC23C=C(C(=O)C=C2C1CC4=CC(=C(C=C34)O)OC)OC
SMILES (Isomeric)	CN1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=CC(=C(C=C34)O)OC)OC
InChI	InChI=1S/C19H21NO4/c1-20-5-4-19-10-18(24-3)16(22)9-13(19)14(20)6-11-7-17(23-2)15(21)8-12(11)19/h7-10,14,21H,4-6H2,1-3H3/t14-,19-/m1/s1
InChI Key	GSNZKNRMDZYEAI-AUUYWEPGSA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₉H₂₁NO₄
Molecular Weight	327.40 g/mol
Exact Mass	327.14705815 g/mol
Topological Polar Surface Area (TPSA)	59.00 Å²
XlogP	1.90
Atomic LogP (AlogP)	1.94
H-Bond Acceptor	5
H-Bond Donor	1
Rotatable Bonds	2

Synonyms

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Flavinantin

19777-82-3

(-)-Flavinantine

(1R,9R)-4-hydroxy-5,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-one

5,6,8,14-Tetradehydro-3-hydroxy-2,6-dimethoxy-17-methylmorphinan-7-one

(+)-Flavinantine

CHEMBL463084

DTXSID70941552

AKOS040763413

3-Hydroxy-2,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-7-one

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	+	0.9798	97.98%
Caco-2	+	0.9225	92.25%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6855	68.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9166	91.66%
OATP1B3 inhibitior	+	0.9501	95.01%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.6842	68.42%
P-glycoprotein inhibitior	-	0.7235	72.35%
P-glycoprotein substrate	+	0.6207	62.07%
CYP3A4 substrate	+	0.6494	64.94%
CYP2C9 substrate	-	0.8067	80.67%
CYP2D6 substrate	+	0.3520	35.20%
CYP3A4 inhibition	-	0.8119	81.19%
CYP2C9 inhibition	-	0.8412	84.12%
CYP2C19 inhibition	-	0.9030	90.30%
CYP2D6 inhibition	+	0.6811	68.11%
CYP1A2 inhibition	-	0.5955	59.55%
CYP2C8 inhibition	-	0.8108	81.08%
CYP inhibitory promiscuity	-	0.8949	89.49%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6540	65.40%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9244	92.44%
Skin irritation	-	0.7426	74.26%
Skin corrosion	-	0.9359	93.59%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5528	55.28%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	-	0.5822	58.22%
skin sensitisation	-	0.8429	84.29%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.5727	57.27%
Acute Oral Toxicity (c)	III	0.7123	71.23%
Estrogen receptor binding	+	0.7552	75.52%
Androgen receptor binding	+	0.5255	52.55%
Thyroid receptor binding	+	0.6753	67.53%
Glucocorticoid receptor binding	+	0.8230	82.30%
Aromatase binding	+	0.5431	54.31%
PPAR gamma	+	0.6091	60.91%
Honey bee toxicity	-	0.7533	75.33%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9567	95.67%

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	98.93%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.34%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.25%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.84%	85.14%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	94.60%	91.03%
CHEMBL4208	P20618	Proteasome component C5	94.19%	90.00%
CHEMBL217	P14416	Dopamine D2 receptor	93.74%	95.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.19%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.07%	93.99%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.67%	90.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.62%	92.94%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.46%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.46%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.82%	98.95%
CHEMBL2535	P11166	Glucose transporter	88.16%	98.75%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.21%	82.38%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.13%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.74%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.62%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.51%	94.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.47%	93.03%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	84.22%	98.00%
CHEMBL1902	P62942	FK506-binding protein 1A	83.73%	97.05%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	83.58%	96.86%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.29%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.28%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.88%	89.62%
CHEMBL1951	P21397	Monoamine oxidase A	80.66%	91.49%

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.

Artabotrys hexapetalus