Hernandonine

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	376d59d2-57ad-40fe-bf00-e20c0aab3567
Taxonomy	Alkaloids and derivatives > Aporphines
IUPAC Name	4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,12,14,16,18(22)-octaen-11-one
SMILES (Canonical)	C1OC2=C(O1)C3=C(C=C2)C(=O)C4=NC=CC5=CC6=C(C3=C54)OCO6
SMILES (Isomeric)	C1OC2=C(O1)C3=C(C=C2)C(=O)C4=NC=CC5=CC6=C(C3=C54)OCO6
InChI	InChI=1S/C18H9NO5/c20-16-9-1-2-10-17(23-6-21-10)13(9)14-12-8(3-4-19-15(12)16)5-11-18(14)24-7-22-11/h1-5H,6-7H2
InChI Key	QHFWZNALDDSHFJ-UHFFFAOYSA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₈H₉NO₅
Molecular Weight	319.30 g/mol
Exact Mass	319.04807239 g/mol
Topological Polar Surface Area (TPSA)	66.90 Å²
XlogP	3.20
Atomic LogP (AlogP)	2.90
H-Bond Acceptor	6
H-Bond Donor	0
Rotatable Bonds	0

Synonyms

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28314-78-5

8H-Bis(1,3)benzodioxolo(6,5,4-de:4',5'-g)quinolin-8-one

11H-bis[1,3]benzodioxolo[6,5,4-de:4',5'-g]quinolin-11-one

CHEBI:66011

DTXSID90182561

Q27134515

11H-[1,3]Benzodioxolo[6,5,4-de]-1,3-benzodioxolo[4,5-g]quinolin-11-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	+	0.9935	99.35%
Caco-2	+	0.7430	74.30%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6351	63.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9411	94.11%
OATP1B3 inhibitior	+	0.9540	95.40%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8074	80.74%
P-glycoprotein inhibitior	-	0.7031	70.31%
P-glycoprotein substrate	-	0.8695	86.95%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8190	81.90%
CYP3A4 inhibition	+	0.7400	74.00%
CYP2C9 inhibition	-	0.6505	65.05%
CYP2C19 inhibition	-	0.5127	51.27%
CYP2D6 inhibition	-	0.5947	59.47%
CYP1A2 inhibition	+	0.9557	95.57%
CYP2C8 inhibition	-	0.7102	71.02%
CYP inhibitory promiscuity	+	0.7727	77.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5663	56.63%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.7009	70.09%
Skin corrosion	-	0.9497	94.97%
Ames mutagenesis	+	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5786	57.86%
Micronuclear	+	0.7374	73.74%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.7588	75.88%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.7512	75.12%
Acute Oral Toxicity (c)	III	0.6838	68.38%
Estrogen receptor binding	+	0.6986	69.86%
Androgen receptor binding	+	0.7185	71.85%
Thyroid receptor binding	+	0.7183	71.83%
Glucocorticoid receptor binding	+	0.8745	87.45%
Aromatase binding	+	0.8006	80.06%
PPAR gamma	+	0.8383	83.83%
Honey bee toxicity	-	0.7882	78.82%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.4208	42.08%

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
CHEMBL1951	P21397	Monoamine oxidase A	97.06%	91.49%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.12%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.90%	89.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	93.39%	96.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.52%	94.00%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	91.10%	82.67%
CHEMBL2581	P07339	Cathepsin D	89.44%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.43%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.03%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.76%	91.11%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.24%	93.10%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	86.71%	96.00%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	85.83%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.69%	85.30%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.07%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	84.61%	94.73%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	84.54%	80.96%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.28%	94.42%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	82.65%	81.29%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	82.09%	96.69%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.05%	95.78%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.97%	96.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.58%	100.00%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	81.19%	81.14%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	80.95%	93.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.95%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.53%	90.71%

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.

Aquilegia ecalcarata

Hernandia nymphaeifolia

Hernandia sonora

Lindera chunii