ITCMDBv1
IngredientID 34882

Terchebin

C41H30O27

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Herb: 10Ingredient: 1Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34882
Core Entity Id
41959
Source Entity Count
1
Preferred Name
Terchebin
Name En
Pubchem Id
3084341
Smiles Canonical
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
Molecular Formula
C41H30O27
Molecular Weight
954.6640
Inchikey
NUPTUAXNMUIMFS-MIHIQLSESA-N
Inchi
InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)62-9-22-30-32(65-35(55)11-3-17(44)27(51)18(45)4-11)33(39(63-22)67-36(56)12-5-19(46)28(52)20(47)6-12)66-37(57)13-7-21(48)29(53)31-24(13)25-14(38(58)64-30)8-23(49)40(59,60)41(25,61)68-31/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2/t22-,25+,30-,32+,33-,39+,41?/m1/s1
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC[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(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
Cas Id
20598-45-2
Ob Score
3.0137
Mol Logp
-1.0819
Num H Donors
14
Num H Acceptors
27
Num Rotatable Bonds
7
Drug Likeness
0.0450
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Terchebin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Terchebin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Terchebin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Terchebin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
terchebin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1R,10R,18R,19R,21S,22S)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21,22-bis((3,4,5-trihydroxybenzoyl)oxy)-2,17,20,23-tetraoxapentacyclo(16.3.1.18,11.04,9.010,15)tricosa-4,6,8,14-tetraen-19-yl)methyl 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
20598-45-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
20598-45-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL525928
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL525928
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,10R,18R,19R,21S,22S)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.18,11.04,9.010,15]tricosa-4,6,8,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranose, cyclic 2-7:4-5-(3,6-dihydro-2,9.10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) 1,3,6-tris(3,4,5-trihydroxybenzoate), (2(2S))-
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranose, cyclic 2-7:4-5-(3,6-dihydro-2,9.10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) 1,3,6-tris(3,4,5-trihydroxybenzoate), (2(2S))-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((1R,10R,18R,19R,21S,22S)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21,22-bis((3,4,5-trihydroxybenzoyl)oxy)-2,17,20,23-tetraoxapentacyclo(16.3.1.18,11.04,9.010,15)tricosa-4,6,8,14-tetraen-19-yl)methyl 3,4,5-trihydroxybenzoate20598-45-2CHEMBL525928[(1R,10R,18R,19R,21S,22S)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.18,11.04,9.010,15]tricosa-4,6,8,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoatebeta-D-Glucopyranose, cyclic 2-7:4-5-(3,6-dihydro-2,9.10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) 1,3,6-tris(3,4,5-trihydroxybenzoate), (2(2S))-

Cross References

Trusted external identifiers retained for this final record.

Cas
20598-45-2
Herb
HBIN045935
Tcmid
25169
Tcmsp
MOL006831MOL013426
Sym Map
SMIT00252
Tcm Id
572
Pub Chem
3084341
Tcmbank
TCMBANKIN004668
Etcm Ingredient
Terchebin
Itcmdb Generated
ITX-INGREDIENT-C4E0AD92DFFE

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)62-9-22-30-32(65-35(55)11-3-17(44)27(51)18(45)4-11)33(39(63-22)67-36(56)12-5-19(46)28(52)20(47)6-12)66-37(57)13-7-21(48)29(53)31-24(13)25-14(38(58)64-30)8-23(49)40(59,60)41(25,61)68-31/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2/t22-,25+,30-,32+,33-,39+,41?/m1/s1
Mol Wt
954.6640000000006
Cas Id
20598-45-2
Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
Mol Log P
-1.081900000000001
Version
v1,v2
In Ch Ikey
NUPTUAXNMUIMFS-MIHIQLSESA-N
Ob Score
3.0137206923.0137213.014
Suppress
0
Num Hdonors
14
Drug Likeness
0.045
Num Hacceptors
27
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC[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(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
Molecule Weight
954.7
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
Herb Alias Names
20598-45-2beta-D-Glucopyranose, cyclic 2-7:4-5-(3,6-dihydro-2,9.10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) 1,3,6-tris(3,4,5-trihydroxybenzoate), (2(2S))-((1R,10R,18R,19R,21S,22S)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21,22-bis((3,4,5-trihydroxybenzoyl)oxy)-2,17,20,23-tetraoxapentacyclo(16.3.1.18,11.04,9.010,15)tricosa-4,6,8,14-tetraen-19-yl)methyl 3,4,5-trihydroxybenzoate[(1R,10R,18R,19R,21S,22S)-6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21,22-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,17,20,23-tetraoxapentacyclo[16.3.1.18,11.04,9.010,15]tricosa-4,6,8,14-tetraen-19-yl]methyl 3,4,5-trihydroxybenzoateCHEMBL525928
Molecular Weight
954.100
Molecular Weight
954.66
Molecule Formula
C41H30O26
Molecular Formula
C41H30O27
Molecular Formula
C41H30O27
Molecular Formula
C41H30O27
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.046