Details of the Drug

General Information of Drug (ID: DMB5I03)

Drug Name

GERANIIN

Synonyms

Geraniin; 60976-49-0; AC1L3GGN; AC1Q6OHG; SCHEMBL13242673; HY-N0472; AN-8034; 3,4,4,6,7,15,16,17,18,19,20-undecahydroxy-2,9,13,22,27-pentaoxo-2,3,4,4a,9,11a,13,22,24,25,25a,27-dodecahydro-11h-3,5-epoxy-25,11-(epoxymethano)dibenzo[h,j]dibenzo[7,8:9,10][1,5]dioxacycloundecino[3,2-b][1,6]dioxacyclododecin-29-yl 3,4,5-trihydroxybenzoate; beta-D-Glucopyranose, cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), cyclic 2-2:4-1-ester with 2-(2-carboxy-4,5,6-trioxo-2-cycl

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

952.6

Logarithm of the Partition Coefficient (xlogp)

-0.6

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

14

Hydrogen Bond Acceptor Count (hbondacc)

27

Chemical Identifiers

Formula: C41H28O27
IUPAC Name: [(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.04,38.07,26.08,29.011,16.017,22.032,37]tetraconta-3,11,13,15,17,19,21,32,34,36-decaen-28-yl] 3,4,5-trihydroxybenzoate
Canonical SMILES: C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
InChI: InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30-,32+,33-,39+,41+/m1/s1
InChIKey: JQQBXPCJFAKSPG-SVYIMCMUSA-N