Mansonone F

Details

• Internal ID: 054609a6-7dd1-45e1-a64e-065fba26e39e
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione
• SMILES (Canonical): CC1=C2C3=C(C=C1)C(=COC3=C(C(=O)C2=O)C)C
• SMILES (Isomeric): CC1=C2C3=C(C=C1)C(=COC3=C(C(=O)C2=O)C)C
• InChI: InChI=1S/C15H12O3/c1-7-4-5-10-8(2)6-18-15-9(3)13(16)14(17)11(7)12(10)15/h4-6H,1-3H3
• InChI Key: WSRLWSPFIOAYST-UHFFFAOYSA-N
• Popularity: 14 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₃
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.078644241 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.00

Synonyms

• 5090-88-0
• BZI06H42QB
• Naphtho[1,8-bc]pyran-7,8-dione, 3,6,9-trimethyl-
• NSC 113136
• NSC-113136
• 3,6,9-trimethylnaphtho[1,8-bc]pyran-7,8-dione
• 3,6,9-Trimethylnaphtho(1,8-bc)pyran-7,8-dione
• Naphtho(1,8-bc)pyran-7,8-dione, 3,6,9-trimethyl-
• Naphtho(1,8-bc)pyran-7,8-dione, 3,6,9-trimethyl- (8CI)(9CI)
• UNII-BZI06H42QB
• CHEMBL197655
• SCHEMBL3397051
• WSRLWSPFIOAYST-UHFFFAOYSA-
• DTXSID20198933
• WSRLWSPFIOAYST-UHFFFAOYSA-N
• NSC113136
• AKOS040747135
• Naphtho[1,8-dione, 3,6,9-trimethyl-
• NCI60_000295
• 3,6,9-Trimethylbenzo[de]chromene-7,8-dione
• 3,6,9-Trimethylbenzo[de]chromene-7,8-dione #
• 4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione
• InChI=1/C15H12O3/c1-7-4-5-10-8(2)6-18-15-9(3)13(16)14(17)11(7)12(10)15/h4-6H,1-3H3

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.96%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.84%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.64%	94.73%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.68%	96.67%
CHEMBL1907	P15144	Aminopeptidase N	82.14%	93.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.09%	86.33%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.68%	85.94%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.37%	93.65%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.23%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.17%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.08%	94.00%

Plants that contains it

• Helicteres angustifolia
• Mansonia gagei
• Murraya euchrestifolia
• Thespesia garckeana
• Thespesia populnea
• Ulmus americana
• Ulmus davidiana
• Ulmus davidiana var. japonica
• Ulmus glabra
• Ulmus pumila

Cross-Links

• PubChem: 94304
• NPASS: NPC13784
• ChEMBL: CHEMBL197655
• LOTUS: LTS0179205
• wikiData: Q83071791