Molecular Identity
Hypericin
9,11,13,16,18,20-hexahydroxy-5,24-dimethyloctacyclo[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
PubChem CID: 3663
2D Structure
Properties
C30H16O8
Molecular Formula
504.40
Molecular Weight
g/mol
504.0845
Exact Mass
Da
5.7
XLogP
Above Lipinski threshold
156
TPSA
May have limited oral absorption
6
H-Bond Donors
8
H-Bond Acceptors
1090
Complexity
SMILES
Canonical SMILES
SMILES: 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)C)O)O)OIsomeric SMILES
SMILES: 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)C)O)O)OSynonyms(20)
hypericin548-04-9Hypericum redhypericineCyclosanhipericinaMycoporphyrinHyperizin1,3,4,6,8,13-Hexahydroxy-10,11-dimethylphenanthro[1,10,9,8-opqra]perylene-7,14-dioneC30H16O8hipericinVIMRxynHypericin [USAN]SGX301Cyclo-Werol
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Hypericin
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