Dehydroapateline

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	b54f7c37-5f37-4b8a-953d-accba13e633a
Taxonomy	Lignans, neolignans and related compounds
IUPAC Name	(21S)-27-methoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),7,10(37),11,13,16,18,25,27,32,35-tridecaen-13-ol
SMILES (Canonical)	CN1CCC2=CC(=C3C4=C2C1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7=NCCC8=CC(=C(O4)C=C87)O3)O)OC
SMILES (Isomeric)	CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)CC7=NCCC8=CC(=C(O4)C=C87)O3)O)OC
InChI	InChI=1S/C34H30N2O5/c1-36-12-10-22-17-31(38-2)33-34-32(22)26(36)14-19-3-6-23(7-4-19)39-28-15-20(5-8-27(28)37)13-25-24-18-30(41-34)29(40-33)16-21(24)9-11-35-25/h3-8,15-18,26,37H,9-14H2,1-2H3/t26-/m0/s1
InChI Key	HUUXXMNWOPUALW-SANMLTNESA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₃₄H₃₀N₂O₅
Molecular Weight	546.60 g/mol
Exact Mass	546.21547206 g/mol
Topological Polar Surface Area (TPSA)	72.80 Å²
XlogP	5.50
Atomic LogP (AlogP)	6.76
H-Bond Acceptor	7
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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CHEMBL390616

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	+	0.8595	85.95%
Caco-2	-	0.5754	57.54%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4321	43.21%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.9177	91.77%
OATP1B3 inhibitior	+	0.9454	94.54%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9914	99.14%
P-glycoprotein inhibitior	+	0.9489	94.89%
P-glycoprotein substrate	+	0.6920	69.20%
CYP3A4 substrate	+	0.7102	71.02%
CYP2C9 substrate	-	0.6166	61.66%
CYP2D6 substrate	+	0.4532	45.32%
CYP3A4 inhibition	-	0.8834	88.34%
CYP2C9 inhibition	-	0.9438	94.38%
CYP2C19 inhibition	-	0.8913	89.13%
CYP2D6 inhibition	-	0.8625	86.25%
CYP1A2 inhibition	-	0.7770	77.70%
CYP2C8 inhibition	+	0.4906	49.06%
CYP inhibitory promiscuity	-	0.9691	96.91%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6659	66.59%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.9647	96.47%
Skin irritation	-	0.7543	75.43%
Skin corrosion	-	0.9409	94.09%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8366	83.66%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.8631	86.31%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.5969	59.69%
Acute Oral Toxicity (c)	III	0.7273	72.73%
Estrogen receptor binding	+	0.8285	82.85%
Androgen receptor binding	+	0.7115	71.15%
Thyroid receptor binding	+	0.6655	66.55%
Glucocorticoid receptor binding	+	0.8350	83.50%
Aromatase binding	+	0.5434	54.34%
PPAR gamma	+	0.7453	74.53%
Honey bee toxicity	-	0.7034	70.34%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.7409	74.09%

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	99.67%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	97.83%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.81%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.05%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.15%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.80%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.33%	90.71%
CHEMBL217	P14416	Dopamine D2 receptor	90.88%	95.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.79%	99.17%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.50%	93.40%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.26%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.11%	92.94%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	87.61%	90.95%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.60%	95.78%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.33%	82.38%
CHEMBL2056	P21728	Dopamine D1 receptor	87.06%	91.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.55%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.61%	93.99%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.69%	97.53%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	83.39%	82.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.97%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.44%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.02%	89.00%
CHEMBL2535	P11166	Glucose transporter	81.96%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.93%	85.14%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.22%	80.78%
CHEMBL4208	P20618	Proteasome component C5	80.97%	90.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.87%	100.00%

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.