Pseudohypericin

Details

• Internal ID: 6f8a905b-223f-4b62-a2bf-6d9fa7e46e1c
• Taxonomy: Benzenoids > Pyrenes > Benzopyrenes
• IUPAC Name: 9,11,13,16,18,20-hexahydroxy-5-(hydroxymethyl)-24-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,8,10,12,14(28),15(27),16,18,20,23-tridecaene-7,22-dione
• SMILES (Canonical): CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)CO)O)O)O
• SMILES (Isomeric): CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C5=C2C1=C6C(=CC(=O)C7=C(C8=C(C=C(C4=C8C5=C67)O)O)O)CO)O)O)O
• InChI: InChI=1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31,34-39H,6H2,1H3
• InChI Key: NODGUBIGZKATOM-UHFFFAOYSA-N
• Popularity: 155 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₁₆O₉
• Molecular Weight: 520.40 g/mol
• Exact Mass: 520.07943208 g/mol
• Topological Polar Surface Area (TPSA): 176.00 Ų
• XlogP: 4.50

Synonyms

• C30H16O9
• MQ0U4663ZO
• MFCD00133794
• 9,11,13,16,18,20-hexahydroxy-5-(hydroxymethyl)-24-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,8,10,12,14(28),15(27),16,18,20,23-tridecaene-7,22-dione
• Phenanthro(1,10,9,8-opgra)perylene-7,14-dione, 1,3,4,6,8,13-hexahydroxy-10-(hydroxymethyl)-11-methyl-, stereoisomer
• UNII-MQ0U4663ZO
• Psuedohypericin
• pseudohypericine
• HSDB 8107
• BIDD:PXR0086
• SCHEMBL25982
• Pseudohypericin , HPLC Grade
• CHEBI:8605
• SCHEMBL25937904
• SCHEMBL29579598
• SCHEMBL30159506
• DTXSID00204541
• YXBUQQDFTYOHQI-UHFFFAOYSA-N
• Pseudohypericin, >=95% (HPLC)
• Pseudohypericin, analytical standard
• BDBM50333880
• HSCI1_000222
• LMPK13040014
• NSC624609
• FP65509
• NSC-624609
• SMP2_000351
• hexahydroxy-(hydroxymethyl)-methyl-[?]dione
• NS00094601
• PSEUDOHYPERICIN (CONSTITUENT OF ST. JOHN'S WORT) [DSC]
• 1,3,4,6,8,13-hexahydroxy-10-(hydroxymethyl)-11-methylphenanthro[1,10,9,8-opqra]perylene-7,14-dione
• 5,7,11,18,22,24-hexahydroxy-13-(hydroxymethyl)-16-methyl-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(27),2(28),3,5,7,10,12,14,16,18,21,23,25-tridecaene-9,20-dione
• 9,11,13,16,18,20-hexahydroxy-5-(hydroxymethyl)-24-methyl-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,8,10,12,14(28),15(27),16,18,20,23-tridecaene-7,22-dione
• PHENANTHRO(1,10,9,8-OPQRA)PERYLENE-7,14-DIONE, 1,3,4,6,8,13-HEXAHYDROXY-10-(HYDROXYMETHYL)-11-METHYL-

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	98.67%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.35%	93.99%
CHEMBL2581	P07339	Cathepsin D	94.76%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.90%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.60%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.07%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.44%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.66%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.60%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.30%	89.34%
CHEMBL1937	Q92769	Histone deacetylase 2	80.35%	94.75%

Plants that contains it

• Hypericum grandifolium
• Hypericum montanum
• Hypericum perfoliatum
• Hypericum perforatum
• Hypericum tetrapterum
• Hypericum venustum

Cross-Links

• PubChem: 4978
• LOTUS: LTS0090323
• wikiData: Q104252708