(8S,21R)-16,27-dimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25,27,32-dodecaen-13-ol

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	3219f457-3687-4074-a022-070460f4a1fb
Taxonomy	Lignans, neolignans and related compounds
IUPAC Name	(8S,21R)-16,27-dimethoxy-22-methyl-29,31-dioxa-7,22-diazaoctacyclo[19.9.3.14,30.110,14.115,19.03,8.025,33.028,32]hexatriaconta-1(30),2,4(34),10(36),11,13,15,17,19(35),25,27,32-dodecaen-13-ol
SMILES (Canonical)	CN1CCC2=CC(=C3C4=C2C1CC5=CC(=C(C=C5)OC)C6=C(C=CC(=C6)CC7C8=CC(=C(O3)C=C8CCN7)O4)O)OC
SMILES (Isomeric)	CN1CCC2=CC(=C3C4=C2[C@H]1CC5=CC(=C(C=C5)OC)C6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O3)C=C8CCN7)O4)O)OC
InChI	InChI=1S/C35H34N2O5/c1-37-11-9-22-17-32(40-3)34-35-33(22)27(37)15-20-5-7-29(39-2)25(13-20)24-12-19(4-6-28(24)38)14-26-23-18-31(42-35)30(41-34)16-21(23)8-10-36-26/h4-7,12-13,16-18,26-27,36,38H,8-11,14-15H2,1-3H3/t26-,27+/m0/s1
InChI Key	DOUULZLWVARYRD-RRPNLBNLSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₅H₃₄N₂O₅
Molecular Weight	562.70 g/mol
Exact Mass	562.24677219 g/mol
Topological Polar Surface Area (TPSA)	72.40 Å²
XlogP	5.60

Synonyms

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There are no found synonyms.

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 (%)
No predicted properties yet!

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	99.49%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.29%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.68%	98.95%
CHEMBL217	P14416	Dopamine D2 receptor	95.11%	95.62%
CHEMBL2056	P21728	Dopamine D1 receptor	94.22%	91.00%
CHEMBL1951	P21397	Monoamine oxidase A	93.16%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.15%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.25%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.14%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.13%	95.89%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	88.45%	90.95%
CHEMBL2535	P11166	Glucose transporter	88.06%	98.75%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.59%	91.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.52%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.33%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.06%	93.40%
CHEMBL4208	P20618	Proteasome component C5	86.00%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.99%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.81%	95.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.01%	94.45%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.60%	80.78%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.43%	89.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.00%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.78%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.67%	89.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.25%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.10%	93.99%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	80.95%	95.53%
CHEMBL4247	Q9UM73	ALK tyrosine kinase receptor	80.34%	96.86%

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.