Granaticin B
(1R,7S,11S,13S,19S,20R,23R)-3,17,19-trihydroxy-23-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione
Molecular Identity
Granaticin B
(1R,7S,11S,13S,19S,20R,23R)-3,17,19-trihydroxy-23-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione
PubChem CID: 136018428
2D Structure
Properties
C28H30O12
Molecular Formula
558.50
Molecular Weight
g/mol
558.1737
Exact Mass
Da
0.4
XLogP
Drug-like (Lipinski: < 5)
178
TPSA
May have limited oral absorption
4
H-Bond Donors
12
H-Bond Acceptors
1170
Complexity
SMILES
Canonical SMILES
SMILES: CC1C(CCC(O1)OC2CC3C4=C(C2(C(O3)C)O)C(=C5C(=C4O)C(=O)C6=C(C5=O)C(OC7C6OC(=O)C7)C)O)OIsomeric SMILES
SMILES: C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2C[C@@H]3C4=C([C@@]2([C@H](O3)C)O)C(=C5C(=C4O)C(=O)C6=C(C5=O)[C@@H](O[C@@H]7[C@H]6OC(=O)C7)C)O)OSynonyms(13)
RefChem:922473(1R,7S,11S,13S,19R,20R,23R)-3,17,19-trihydroxy-23-((2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl)oxy-13,20-dimethyl-8,12,21-trioxahexacyclo(17.2.2.02,18.04,16.06,14.07,11)tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione19879-03-98,11-ethanofuro(2,3-e)naphtho(2,3-c:6,7-c')dipyran-2,6,13(9h)-trione, 3,3a,5,8,11,13b-hexahydro-7,8,12-trihydroxy-5,9-dimethyl-15-(((2s,5s,6s)-tetrahydro-5-hydroxy-6-methyl-2h-pyran-2-yl)oxy)-, (3as,5s,8s,9r,11r,13bs,15r)-Granaticin BJS606MEA30LBS-007MM-44326MM44326MSK-777MSK777N01WB-352BQ27281668
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Granaticin B
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