Myricananin A

Details

• Internal ID: 2f00baba-84d7-4d0a-89b8-b4682b6e1720
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Cyclic diarylheptanoids > Meta,meta-bridged biphenyls
• IUPAC Name: (8S,9S)-16-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,8,9,17-tetrol
• SMILES (Canonical): COC1=CC2=CC(=C1O)C3=C(C=CC(=C3)CC(C(CCCC2)O)O)O
• SMILES (Isomeric): COC1=CC2=CC(=C1O)C3=C(C=CC(=C3)C[C@@H]([C@H](CCCC2)O)O)O
• InChI: InChI=1S/C20H24O5/c1-25-19-11-12-4-2-3-5-17(22)18(23)10-13-6-7-16(21)14(8-13)15(9-12)20(19)24/h6-9,11,17-18,21-24H,2-5,10H2,1H3/t17-,18-/m0/s1
• InChI Key: ZABHYVQENRBSDL-ROUUACIJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₅
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.16237386 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: 3.10

Synonyms

• (8S,9S)-16-methoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaene-3,8,9,17-tetrol
• CHEMBL490837
• SCHEMBL16488701
• HY-N3226
• AKOS032962412
• CS-0023641

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.78%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.04%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	95.47%	92.94%
CHEMBL2581	P07339	Cathepsin D	94.08%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.77%	95.89%
CHEMBL2535	P11166	Glucose transporter	89.29%	98.75%
CHEMBL3438	Q05513	Protein kinase C zeta	87.47%	88.48%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.33%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.25%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	86.58%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.01%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.51%	97.09%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.28%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.87%	99.15%
CHEMBL1902	P62942	FK506-binding protein 1A	82.16%	97.05%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.97%	89.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.55%	90.71%
CHEMBL2056	P21728	Dopamine D1 receptor	80.27%	91.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.12%	89.00%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	80.03%	91.79%

Plants that contains it

• Myrica nana

Cross-Links

• PubChem: 25141365
• NPASS: NPC143483
• ChEMBL: CHEMBL490837
• LOTUS: LTS0072231
• wikiData: Q105369711