Marchantin B

Details

• Internal ID: 98881360-2b54-497e-8a0a-e1dce19ebb11
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17,18-tetrol
• SMILES (Canonical): C1CC2=C(C(=C(C=C2)O)O)OC3=CC=CC(=C3)CCC4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O
• SMILES (Isomeric): C1CC2=C(C(=C(C=C2)O)O)OC3=CC=CC(=C3)CCC4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O
• InChI: InChI=1S/C28H24O6/c29-23-13-10-20-9-6-17-7-11-21(12-8-17)33-25-16-19(15-24(30)26(25)31)5-4-18-2-1-3-22(14-18)34-28(20)27(23)32/h1-3,7-8,10-16,29-32H,4-6,9H2
• InChI Key: NCHXANMHUQGJGW-UHFFFAOYSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₄O₆
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.15728848 g/mol
• Topological Polar Surface Area (TPSA): 99.40 Ų
• XlogP: 6.10

Synonyms

• CHEMBL2040593

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	99.45%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.97%	91.49%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.86%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.44%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.75%	93.40%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.46%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	86.00%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.42%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.87%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.74%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.26%	94.45%
CHEMBL2581	P07339	Cathepsin D	80.37%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.12%	90.71%

Plants that contains it

• Marchantia paleacea
• Marchantia polymorpha
• Plagiochasma rupestre
• Wiesnerella denudata

Cross-Links

• PubChem: 5319271
• NPASS: NPC256307
• ChEMBL: CHEMBL2040593
• LOTUS: LTS0006336
• wikiData: Q104391812