Protohypericin

Details

• Internal ID: b4c91091-60dc-4913-810d-d40c66f2380d
• Taxonomy: Benzenoids > Phenanthrenes and derivatives > Phenanthrols
• IUPAC Name: 9,11,13,16,18,20-hexahydroxy-5,24-dimethylheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3,5,8,10,12,14(28),15(27),16,18,20,23,25-tridecaene-7,22-dione
• SMILES (Canonical): CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C(=C5C6=CC(=CC(=O)C6=C(C7=C(C=C(C4=C57)O)O)O)C)C2=C1)O)O)O
• SMILES (Isomeric): CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C(=C5C6=CC(=CC(=O)C6=C(C7=C(C=C(C4=C57)O)O)O)C)C2=C1)O)O)O
• InChI: InChI=1S/C30H18O8/c1-9-3-11-19(13(31)5-9)29(37)25-17(35)7-15(33)23-24-16(34)8-18(36)26-28(24)22(21(11)27(23)25)12-4-10(2)6-14(32)20(12)30(26)38/h3-8,33-38H,1-2H3
• InChI Key: DPKVSJZTYNGFAW-UHFFFAOYSA-N
• Popularity: 17 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₁₈O₈
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.10016753 g/mol
• Topological Polar Surface Area (TPSA): 156.00 Ų
• XlogP: 3.80

Synonyms

• 548-03-8
• 1,3,4,6,8,15-hexahydroxy-10,13-dimethyldibenzo[a,o]perylene-7,16-dione
• 9,11,13,16,18,20-hexahydroxy-5,24-dimethylheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3,5,8,10,12,14(28),15(27),16,18,20,23,25-tridecaene-7,22-dione
• 1,3,4,6,8,15-Hexahydroxy-10,13-dimethyl-dibenzo[a,o]perylene-7,16-dione
• CHEMBL1078768
• SCHEMBL19322741
• DTXSID30203269
• YLILOANQCQKPOD-UHFFFAOYSA-N
• BCP29229
• HY-N4139
• AKOS030631733
• MS-29408
• CS-0032211
• Dibenzo(a,o)perylene-7,16-dione, 1,3,4,6,8,15-hexahydroxy-10,11-dimethyl-
• 7,11,13,16,18,22-hexahydroxy-5,24-dimethylheptacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1,3,5,7,10,12,14(28),15,17,19(27),21,23,25-tridecaene-9,20-dione

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	95.54%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.30%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.29%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.61%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.94%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.41%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.77%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.69%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.56%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.59%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	81.06%	94.73%

Plants that contains it

• Hypericum perforatum

Cross-Links

• PubChem: 164660
• LOTUS: LTS0220695
• wikiData: Q77420817