Hayatine

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	e1b3fca4-e222-48dd-bc3d-fda5d066097a
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name	10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol
SMILES (Canonical)	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC
SMILES (Isomeric)	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)O)O3)N(CCC6=CC(=C5O)OC)C)OC
InChI	InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3
InChI Key	NGZXDRGWBULKFA-UHFFFAOYSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₃₆H₃₈N₂O₆
Molecular Weight	594.70 g/mol
Exact Mass	594.27298694 g/mol
Topological Polar Surface Area (TPSA)	83.90 Å²
XlogP	6.00
Atomic LogP (AlogP)	6.56
H-Bond Acceptor	8
H-Bond Donor	2
Rotatable Bonds	2

Synonyms

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(.+/-.)-Bebeerine

ChemDiv1_024196

(.+/-.)-Curine

Bebeerine, (.+/-.)-

HMS655L18

NGZXDRGWBULKFA-UHFFFAOYSA-N

HMS3370C10

(1S,16S)-10,25-dimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaene-9,21-diol

AKOS040764504

1.beta.-Tubocurarine, 2'-demethyl-, (.+/-.)-

There are more than 10 synonyms. If you wish to see them all click here.

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	+	0.7591	75.91%
Caco-2	-	0.5517	55.17%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.4941	49.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9363	93.63%
OATP1B3 inhibitior	+	0.9469	94.69%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9835	98.35%
P-glycoprotein inhibitior	+	0.9190	91.90%
P-glycoprotein substrate	+	0.6330	63.30%
CYP3A4 substrate	+	0.6817	68.17%
CYP2C9 substrate	+	0.7890	78.90%
CYP2D6 substrate	+	0.7253	72.53%
CYP3A4 inhibition	-	0.8855	88.55%
CYP2C9 inhibition	-	0.9436	94.36%
CYP2C19 inhibition	-	0.9026	90.26%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9046	90.46%
CYP2C8 inhibition	+	0.5844	58.44%
CYP inhibitory promiscuity	-	0.9625	96.25%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6291	62.91%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9460	94.60%
Skin irritation	-	0.7873	78.73%
Skin corrosion	-	0.9527	95.27%
Ames mutagenesis	+	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9321	93.21%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.9875	98.75%
skin sensitisation	-	0.8884	88.84%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8727	87.27%
Acute Oral Toxicity (c)	III	0.7270	72.70%
Estrogen receptor binding	+	0.6709	67.09%
Androgen receptor binding	+	0.7309	73.09%
Thyroid receptor binding	+	0.6033	60.33%
Glucocorticoid receptor binding	+	0.8511	85.11%
Aromatase binding	+	0.6714	67.14%
PPAR gamma	-	0.4927	49.27%
Honey bee toxicity	-	0.7485	74.85%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.8050	80.50%

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	99.35%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.85%	91.11%
CHEMBL217	P14416	Dopamine D2 receptor	94.95%	95.62%
CHEMBL2056	P21728	Dopamine D1 receptor	94.54%	91.00%
CHEMBL2581	P07339	Cathepsin D	92.09%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.06%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.68%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.60%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.53%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.09%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.24%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.89%	85.14%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.67%	89.62%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.45%	82.38%
CHEMBL4208	P20618	Proteasome component C5	85.27%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.94%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.83%	91.49%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.53%	93.99%
CHEMBL2535	P11166	Glucose transporter	83.15%	98.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.13%	91.03%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	83.01%	91.79%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.83%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.42%	89.50%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	81.12%	90.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.03%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.86%	90.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.73%	92.62%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.20%	95.78%

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.

Chondrodendron tomentosum