hyperforin - PubChem Public Chemical Database

hyperforin - Substance Summary (SID 9810)

a prenylated acylphloroglucinol derivative; bicyclic triketone containing 4 isoprenoid chains; antibiotic component of novoimanine; psychoactive agent in St. John's wort; Russian; structure;

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Substance Information

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Drug and Chemical Information: (Total:1)

hyperforin

Safety and Toxicology

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Data Source:

Depositor: KEGG
External ID: C07608

Properties Computed from Structure:

Molecular Weight	536.78498 [g/mol]
Molecular Formula	C₃₅H₅₂O₄
XLogP3-AA	9.6
H-Bond Donor	1
H-Bond Acceptor	4
Rotatable Bond Count	11
Tautomer Count	6
Exact Mass	536.38656
MonoIsotopic Mass	536.38656
Topological Polar Surface Area	71.4
Heavy Atom Count	39
Formal Charge	0
Complexity	1140
Isotope Atom Count	0
Defined Atom StereoCenter Count	4
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

Descriptors Computed from Structure:

IUPAC Name: (1R,5R,7S,8R)-4-hydroxy-8-methyl-3,5,
7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)
bicyclo[3.3.1]non-3-ene-2,9-dione
Canonical SMILES: CC(C)C(=O)C12C(=O)C(=C(C(C1=O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)O)CC=
C(C)C
Isomeric SMILES: CC(C)C(=O)[C@]12C(=O)C(=C([C@](C1=O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)
C)CC=C(C)C)O)CC=C(C)C
InChI: InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25
(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,
26-27,37H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1

InChIKey: KGSZHKRKHXOAMG-HQKKAZOISA-N

Substance Information:

SID 9810

Deposit Date: 2005-06-24
Modify Date: 2008-09-10

CID 441298

Create Date: 2005-06-24

Related Substances:

Same: 11 Links
Same, Connectivity: 32 Links
Same, Any Tautomers: 33 Links

Similar Substances: 113 Links

Depositor-Supplied Comments:

CAS: 11079-53-1

ASN1