IngredientID 3146
3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxyphenyl]-5-methoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
C26H32O13
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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3146
- Core Entity Id
- 6684
- Source Entity Count
- 1
- Preferred Name
- 3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxyphenyl]-5-methoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
- Name En
- Pubchem Id
- 11203673
- Smiles Canonical
- COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CCC(=O)O)OC)OC3C(C(C(C(O3)CO)O)O)O)CCC(=O)O
- Molecular Formula
- C26H32O13
- Molecular Weight
- 552.5290
- Inchikey
- CMWSNZIIKSIMDM-OKOABTSWSA-N
- Inchi
- InChI=1S/C26H32O13/c1-36-16-9-12(3-5-19(28)29)7-14(21(16)32)15-8-13(4-6-20(30)31)10-17(37-2)25(15)39-26-24(35)23(34)22(33)18(11-27)38-26/h7-10,18,22-24,26-27,32-35H,3-6,11H2,1-2H3,(H,28,29)(H,30,31)/t18-,22-,23+,24-,26+/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CCC(=O)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCC(=O)O
- Cas Id
- Ob Score
- 31.5988
- Mol Logp
- 0.2895
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1890
- Polar Surface Area
- 213.0000
- Molecular Volume
- 356.0000
- Alogp
- 1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-[3-[5-(2-Carboxyethyl)-2-Hydroxy-3-Methoxyphenyl]-5-Methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyphenyl]Propanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxyphenyl]-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxyphenyl]-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxyphenyl]-5-methoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxyphenyl]-5-methoxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxy-phenyl]-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxy-phenyl]-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxy-phenyl]-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]propionic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxyphenyl]-5-methoxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]propanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
845673-17-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
845673-17-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Dichotomoside A
Role
alias
Source
HERB_v2
Preferred
No
Name
Dichotomoside A
Role
alias
Source
itcmdb_public
Preferred
No
Name
银柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lanceolate Starwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxy-phenyl]-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-phenyl]propanoic acid3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxy-phenyl]-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]propanoic acid3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxy-phenyl]-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]propionic acid3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxyphenyl]-5-methoxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]phenyl]propanoic acid845673-17-8Dichotomoside A银柴胡YIN CHAI HULanceolate Starwort
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007138HBIN023675
Npass
NPC197063
Tcmid
5426
Tcmsp
MOL007702
Sym Map
SMIT09082SMIT15037
Pub Chem
11203673
Tcmbank
TCMBANKIN001640TCMBANKIN039306
Etcm Ingredient
3-[3-[5-(2-carboxyethyl)-2-hydroxy-3-methoxyphenyl]-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acidDichotomoside A
Itcmdb Generated
ITX-INGREDIENT-B31AAEFBAF0FITX-INGREDIENT-3FFEDAD43D89
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
1
In Ch I
InChI=1S/C26H32O13/c1-36-16-9-12(3-5-19(28)29)7-14(21(16)32)15-8-13(4-6-20(30)31)10-17(37-2)25(15)39-26-24(35)23(34)22(33)18(11-27)38-26/h7-10,18,22-24,26-27,32-35H,3-6,11H2,1-2H3,(H,28,29)(H,30,31)/t18-,22-,23+,24-,26+/m1/s1
Mol Wt
552.5290000000003
37 Flag
37
C Count
26
Mol Log P
0.2894999999999994
N Count
0
O Count
13
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
CMWSNZIIKSIMDM-OKOABTSWSA-N
Ob Score
31.59875731.5987570631.599
Suppress
0
Tcm Name
银柴胡
Tcm Name2
YIN CHAI HU
Mol2 Path
/TCM_database/2007_3d_all/05427.mol2
Reference
2571
Num Hdonors
7
Tcm Name En
Lanceolate Starwort
Num H Donors
7
Drug Likeness
0.189
Num Hacceptors
11
Isomeric Smiles
COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CCC(=O)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCC(=O)O
Molecule Weight
552.58
Num H Acceptors
13
Canonical Smiles
COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)CCC(=O)O)OC)OC3C(C(C(C(O3)CO)O)O)O)CCC(=O)O
Herb Alias Names
Dichotomoside A845673-17-8
Molecular Weight
552.180
Molecular Volume
356
Molecular Weight
552.58
Molecule Formula
C26H32O13
Molecular Formula
C26H32O13
Molecular Formula
C26H32O13
Num Rotatable Bonds
12
Num Rotatable Bonds
12
Molecular Polar Surface Area
213
Fda Maximum Daily Dose (Fdamdd)
0.338
Quantitative Estimate Of Drug Likeness（Qed）
0.189