Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9642
- Core Entity Id
- 13885
- Source Entity Count
- 1
- Preferred Name
- Ada-ada-ada
- Name En
- Pubchem Id
- 5287609
- Smiles Canonical
- C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)OC3C(C(C(OC3C(=O)O)O)O)O)O)O)C(=O)O)O)O
- Molecular Formula
- C18H26O19
- Molecular Weight
- 546.3870
- Inchikey
- LCLHHZYHLXDRQG-MKJFYJHKSA-N
- Inchi
- InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/t1-,2+,3+,4+,5+,6+,7+,8+,9+,10-,11-,12-,16-,17-,18-/m0/s1
- Isomeric Smiles
- [C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)O)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)O)O)O)O)O)O)C(=O)O)O)O
- Cas Id
- 6037-45-2
- Ob Score
- 12.9175
- Mol Logp
- -7.2961
- Num H Donors
- 11
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ada-Ada-Ada
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
ADA-ADA-ADA
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ADA-ADA-ADA
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ada-Ada-Ada
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ada-ada-ada
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ada-ada-ada
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxy-tetrahydropyran-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4R,5R,6S)-6-[[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxy-3-tetrahydropyranyl]oxy]-3-[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxy-2-tetrahydropyranyl]oxy]-4,5-dihydroxy-2-tetrahydropyrancarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:62969
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:62969
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:82691
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:82691
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27156224
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27156224
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-D-GalpA-(1->4)-alpha-D-GalpA-(1->4)-alpha-D-GalpA
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-D-GalpA-(1->4)-alpha-D-GalpA-(1->4)-alpha-D-GalpA
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-D-galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-D-galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronic acid
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxy-tetrahydropyran-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-carboxylic acid(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-3-[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid(2S,3R,4R,5R,6S)-6-[[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxy-3-tetrahydropyranyl]oxy]-3-[[(2S,3R,4S,5R,6S)-6-carboxy-3,4,5-trihydroxy-2-tetrahydropyranyl]oxy]-4,5-dihydroxy-2-tetrahydropyrancarboxylic acidCHEBI:62969CHEBI:82691Q27156224alpha-D-GalpA-(1->4)-alpha-D-GalpA-(1->4)-alpha-D-GalpAalpha-D-galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
6037-45-2
Herb
HBIN014669
Npass
NPC279735
Tcmsp
MOL008038
Sym Map
SMIT09373
Pub Chem
5287609
Tcmbank
TCMBANKIN035029
Etcm Ingredient
ADA-ADA-ADA
Itcmdb Generated
ITX-INGREDIENT-2C252FDB70E8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H26O19/c19-1-2(20)10(13(26)27)36-17(6(1)24)35-9-4(22)7(25)18(37-12(9)15(30)31)34-8-3(21)5(23)16(32)33-11(8)14(28)29/h1-12,16-25,32H,(H,26,27)(H,28,29)(H,30,31)/t1-,2+,3+,4+,5+,6+,7+,8+,9+,10-,11-,12-,16-,17-,18-/m0/s1
Mol Wt
546.3870000000003
Cas Id
6037-45-2
Mol Log P
-7.296099999999989
Version
v1,v2
In Ch Ikey
LCLHHZYHLXDRQG-MKJFYJHKSA-N
Ob Score
12.91754512.917545512.918
Suppress
0
Num Hdonors
11
Drug Likeness
0.141
Num Hacceptors
16
Isomeric Smiles
[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)O)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)O)O)O)O)O)O)C(=O)O)O)O
Molecule Weight
546.44
Canonical Smiles
C1(C(C(OC(C1O)OC2C(C(C(OC2C(=O)O)OC3C(C(C(OC3C(=O)O)O)O)O)O)O)C(=O)O)O)O
Herb Alias Names
alpha-D-GalpA-(1->4)-alpha-D-GalpA-(1->4)-alpha-D-GalpACHEBI:62969CHEBI:82691Q27156224alpha-D-galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronosyl-(1->4)-alpha-D-galactopyranuronic acid
Molecular Weight
546.110
Molecular Weight
546.39
Molecular Formula
C18H26O19
Molecular Formula
C18H26O19
Molecular Formula
C18H26O19
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.141