ITCMDBv1
IngredientID 2576

(2r,3s)-2,3-dihydroxy-2-(4-hydroxybenzyl)succinic acid

C11H12O7

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Herb: 6Ingredient: 1Target: 8Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2576
Core Entity Id
6050
Source Entity Count
1
Preferred Name
(2r,3s)-2,3-dihydroxy-2-(4-hydroxybenzyl)succinic acid
Name En
Pubchem Id
10038020
Smiles Canonical
C1=CC(=CC=C1CC(C(C(=O)O)O)(C(=O)O)O)O
Molecular Formula
C11H12O7
Molecular Weight
256.2100
Inchikey
TUODPMGCCJSJRH-LDYMZIIASA-N
Inchi
InChI=1S/C11H12O7/c12-7-3-1-6(2-4-7)5-11(18,10(16)17)8(13)9(14)15/h1-4,8,12-13,18H,5H2,(H,14,15)(H,16,17)/t8-,11-/m1/s1
Isomeric Smiles
C1=CC(=CC=C1C[C@@]([C@@H](C(=O)O)O)(C(=O)O)O)O
Cas Id
469-65-8
Ob Score
50.7620
Mol Logp
-0.8041
Num H Donors
5
Num H Acceptors
5
Num Rotatable Bonds
5
Drug Likeness
0.4650
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(2R,3S)-2,3-Dihydroxy-2-(4-Hydroxybenzyl)Succinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,3S)-2,3-dihydroxy-2-(4-hydroxybenzyl)succinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3S)-2,3-dihydroxy-2-(4-hydroxybenzyl)succinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2r,3s)-2,3-dihydroxy-2-(4-hydroxybenzyl)succinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r,3s)-2,3-dihydroxy-2-(4-hydroxybenzyl)succinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-(2S,3R)-Piscidic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-(2S,3R)-Piscidic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Piscidic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Piscidic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(p-Hydroxybenzyl)tartaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(p-Hydroxybenzyl)tartaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
35388-57-9
Role
alias
Source
HERB_v2
Preferred
No
Name
35388-57-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
511BQ884F7
Role
alias
Source
HERB_v2
Preferred
No
Name
511BQ884F7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aquacacteen
Role
alias
Source
HERB_v2
Preferred
No
Name
Aquacacteen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanedioic acid, 2,3-dihydroxy-2-((4-hydroxyphenyl)methyl)-, (2R,3S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanedioic acid, 2,3-dihydroxy-2-((4-hydroxyphenyl)methyl)-, (2R,3S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piscidic acid [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Piscidic acid [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-511BQ884F7
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-511BQ884F7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piscidic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
piscidicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
piscidic acid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-(2S,3R)-Piscidic acid(+)-Piscidic acid(2R,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid(p-Hydroxybenzyl)tartaric acid35388-57-9511BQ884F7AquacacteenButanedioic acid, 2,3-dihydroxy-2-((4-hydroxyphenyl)methyl)-, (2R,3S)-Piscidic acid [MI]UNII-511BQ884F7Piscidic acidpiscidicacid

Cross References

Trusted external identifiers retained for this final record.

Cas
35388-57-9469-65-8
Herb
HBIN006466HBIN040122
Npass
NPC147601
Tcmid
17465
Tcmsp
MOL012077
Sym Map
SMIT12884
Tcm Id
1595
Pub Chem
10038020120693
Tcmbank
TCMBANKIN031555TCMBANKIN015402
Etcm Ingredient
(2R,3S)-2,3-dihydroxy-2-(4-hydroxybenzyl)succinic acidPiscidic acid
Itcmdb Generated
ITX-INGREDIENT-3EA55CEBCF6BITX-INGREDIENT-1AF85F97F440

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C11H12O7/c12-7-3-1-6(2-4-7)5-11(18,10(16)17)8(13)9(14)15/h1-4,8,12-13,18H,5H2,(H,14,15)(H,16,17)/t8-,11-/m1/s1
Mol Wt
256.21
Cas Id
469-65-835388-57-9
Smiles
C1=CC(=CC=C1CC(C(C(=O)O)O)(C(=O)O)O)O
Mol Log P
-0.8041000000000007
Version
v1,v2
In Ch Ikey
TUODPMGCCJSJRH-LDYMZIIASA-N
Ob Score
50.76250.76214950.76214905
Suppress
0
Num Hdonors
5
Drug Likeness
0.465
Num Hacceptors
5
Isomeric Smiles
C1=CC(=CC=C1C[C@@]([C@@H](C(=O)O)O)(C(=O)O)O)O
Molecule Weight
256.23
Canonical Smiles
C1=CC(=CC=C1CC(C(C(=O)O)O)(C(=O)O)O)O
Herb Alias Names
Aquacacteen35388-57-9(+)-Piscidic acidPiscidic acid [MI](p-Hydroxybenzyl)tartaric acid(+)-(2S,3R)-Piscidic acidUNII-511BQ884F7Butanedioic acid, 2,3-dihydroxy-2-((4-hydroxyphenyl)methyl)-, (2R,3S)-511BQ884F7(2R,3S)-2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid
Molecular Weight
256.060
Molecular Weight
256.21
Molecular Formula
C11H12O7
Molecular Formula
C11H12O7
Molecular Formula
C11H12O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.032
Quantitative Estimate Of Drug Likeness（Qed）
0.324