ITCMDBv1
IngredientID 31973

Robustaside d

C21H22O10

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31973
Core Entity Id
38728
Source Entity Count
1
Preferred Name
Robustaside d
Name En
Pubchem Id
38358972
Smiles Canonical
C1=CC(=CC=C1O)OC2C(C(C(C(O2)COC(=O)C=CC3(C=CC(=O)C=C3)O)O)O)O
Molecular Formula
C21H22O10
Molecular Weight
434.3970
Inchikey
KQIQKULTIAJZKL-VHFDLOJPSA-N
Inchi
InChI=1S/C21H22O10/c22-12-1-3-14(4-2-12)30-20-19(27)18(26)17(25)15(31-20)11-29-16(24)7-10-21(28)8-5-13(23)6-9-21/h1-10,15,17-20,22,25-28H,11H2/b10-7+/t15-,17-,18+,19-,20-/m1/s1
Isomeric Smiles
C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3(C=CC(=O)C=C3)O)O)O)O
Cas Id
Ob Score
Mol Logp
-0.8958
Num H Donors
5
Num H Acceptors
10
Num Rotatable Bonds
6
Drug Likeness
0.2800
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Robustaside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Robustaside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
robustaside d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
262352-32-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
262352-32-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735178
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735178
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:70146
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:70146
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1667883
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1667883
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401112355
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401112355
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385351-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385351-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27138486
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27138486
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, 4-hydroxyphenyl, 6-[(2E)-3-(1-hydroxy-4-oxo-2,5-cyclohexadien-1-yl)-2-propenoate]
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, 4-hydroxyphenyl, 6-[(2E)-3-(1-hydroxy-4-oxo-2,5-cyclohexadien-1-yl)-2-propenoate]
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

262352-32-9AKOS040735178CHEBI:70146CHEMBL1667883DTXSID401112355NCGC00385351-01Q27138486[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoatebeta-D-Glucopyranoside, 4-hydroxyphenyl, 6-[(2E)-3-(1-hydroxy-4-oxo-2,5-cyclohexadien-1-yl)-2-propenoate]

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN042376
Npass
NPC140750
Tcmid
18865
Pub Chem
38358972
Tcmbank
TCMBANKIN049017

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C21H22O10/c22-12-1-3-14(4-2-12)30-20-19(27)18(26)17(25)15(31-20)11-29-16(24)7-10-21(28)8-5-13(23)6-9-21/h1-10,15,17-20,22,25-28H,11H2/b10-7+/t15-,17-,18+,19-,20-/m1/s1
Mol Wt
434.397
Smiles
C1=CC(=CC=C1O)OC2C(C(C(C(O2)COC(=O)C=CC3(C=CC(=O)C=C3)O)O)O)O
Mol Log P
-0.8958000000000004
In Ch Ikey
KQIQKULTIAJZKL-VHFDLOJPSA-N
Mol2 Path
/TCM_database/2007_3d_all/18880.mol2
Reference
3905
Num Hdonors
5
Drug Likeness
0.28
Num Hacceptors
10
Isomeric Smiles
C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3(C=CC(=O)C=C3)O)O)O)O
Canonical Smiles
C1=CC(=CC=C1O)OC2C(C(C(C(O2)COC(=O)C=CC3(C=CC(=O)C=C3)O)O)O)O
Herb Alias Names
262352-32-9CHEBI:70146beta-D-Glucopyranoside, 4-hydroxyphenyl, 6-[(2E)-3-(1-hydroxy-4-oxo-2,5-cyclohexadien-1-yl)-2-propenoate]CHEMBL1667883DTXSID401112355AKOS040735178NCGC00385351-01Q27138486[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate
Molecular Weight
434.4 g/mol
Molecular Formula
C21H22O10
Molecular Formula
C21H22O10
Num Rotatable Bonds
6