8,8'-Biplumbagin

Details

• Internal ID: b89b3fca-c415-472f-a51b-e3ea9fbd5d63
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenols
• IUPAC Name: 5-hydroxy-8-(4-hydroxy-7-methyl-5,8-dioxonaphthalen-1-yl)-2-methylnaphthalene-1,4-dione
• SMILES (Canonical): CC1=CC(=O)C2=C(C=CC(=C2C1=O)C3=C4C(=C(C=C3)O)C(=O)C=C(C4=O)C)O
• SMILES (Isomeric): CC1=CC(=O)C2=C(C=CC(=C2C1=O)C3=C4C(=C(C=C3)O)C(=O)C=C(C4=O)C)O
• InChI: InChI=1S/C22H14O6/c1-9-7-15(25)19-13(23)5-3-11(17(19)21(9)27)12-4-6-14(24)20-16(26)8-10(2)22(28)18(12)20/h3-8,23-24H,1-2H3
• InChI Key: XCRMWTKECYDCOD-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₁₄O₆
• Molecular Weight: 374.30 g/mol
• Exact Mass: 374.07903816 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 3.70

Synonyms

• Maritinone
• 33927-59-2
• 5-hydroxy-8-(4-hydroxy-7-methyl-5,8-dioxonaphthalen-1-yl)-2-methylnaphthalene-1,4-dione
• (1,1'-Binaphthalene)-5,5',8,8'-tetrone, 4,4'-dihydroxy-7,7'-dimethyl-
• CHEMBL512154
• SCHEMBL15661147
• XCRMWTKECYDCOD-UHFFFAOYSA-
• DTXSID20187549
• XCRMWTKECYDCOD-UHFFFAOYSA-N
• AKOS040748873
• 4,4'-Dihydroxy-6,6'-dimethyl-1,1'-binaphthalene-5,5',8,8'-tetrone
• 5-hydroxy-8-(4-hydroxy-7-methyl-5,8-dioxo-1-naphthyl)-2-methyl-naphthalene-1,4-dione
• InChI=1/C22H14O6/c1-9-7-15(25)19-13(23)5-3-11(17(19)21(9)27)12-4-6-14(24)20-16(26)8-10(2)22(28)18(12)20/h3-8,23-24H,1-2H3

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
CHEMBL2581	P07339	Cathepsin D	95.56%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.00%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	93.52%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.20%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.90%	99.15%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.86%	96.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.47%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.54%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	83.05%	94.73%
CHEMBL4208	P20618	Proteasome component C5	81.32%	90.00%

Plants that contains it

• Aconitum burnatii
• Aristea ecklonii
• Barleria alluaudii
• Diospyros kaki
• Diospyros maritima
• Diospyros samoensis
• Diospyros wallichii
• Plumbago auriculata
• Plumbago zeylanica

Cross-Links

• PubChem: 633024
• NPASS: NPC244699
• ChEMBL: CHEMBL512154
• LOTUS: LTS0126003
• wikiData: Q83059251