Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30481
- Core Entity Id
- 37067
- Source Entity Count
- 1
- Preferred Name
- Populin
- Name En
- Pubchem Id
- 92735
- Smiles Canonical
- C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=CC=CC=C3CO)O)O)O
- Molecular Formula
- C20H22O8
- Molecular Weight
- 390.3880
- Inchikey
- HHSKNLJWHGXWPK-BFMVXSJESA-N
- Inchi
- InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)27-20-18(24)17(23)16(22)15(28-20)11-26-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1
- Isomeric Smiles
- C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=CC=C3CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.2223
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Populin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Populin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Populin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
populin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
99-17-2
Role
alias
Source
HERB_v2
Preferred
No
Name
99-17-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 202-737-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 202-737-5
Role
alias
Source
HERB_v2
Preferred
No
Name
POPULIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
POPULIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Populin (8CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
Populin (8CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Populine
Role
alias
Source
HERB_v2
Preferred
No
Name
Populine
Role
alias
Source
itcmdb_public
Preferred
No
Name
SALICIN BENZOATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
SALICIN BENZOATE
Role
alias
Source
HERB_v2
Preferred
No
Name
Salicin, 6'-benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Salicin, 6'-benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-XC8BY5AX02
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-XC8BY5AX02
Role
alias
Source
HERB_v2
Preferred
No
Name
XC8BY5AX02
Role
alias
Source
itcmdb_public
Preferred
No
Name
XC8BY5AX02
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
99-17-2EINECS 202-737-5POPULIN [MI]Populin (8CI)PopulineSALICIN BENZOATESalicin, 6'-benzoateUNII-XC8BY5AX02XC8BY5AX02
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040561
Npass
NPC130235
Tcmid
17706
Pub Chem
92735
Tcmbank
TCMBANKIN045796
Etcm Ingredient
Populin
Itcmdb Generated
ITX-INGREDIENT-A1003C3FFEB0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O8/c21-10-13-8-4-5-9-14(13)27-20-18(24)17(23)16(22)15(28-20)11-26-19(25)12-6-2-1-3-7-12/h1-9,15-18,20-24H,10-11H2/t15-,16-,17+,18-,20-/m1/s1
Mol Wt
390.3880000000001
Smiles
C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=CC=CC=C3CO)O)O)O
Mol Log P
0.2222999999999998
In Ch Ikey
HHSKNLJWHGXWPK-BFMVXSJESA-N
Mol2 Path
/TCM_database/2007_3d_all/17720.mol2
Reference
1521, 3287
Num Hdonors
4
Drug Likeness
0.516
Num Hacceptors
8
Isomeric Smiles
C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=CC=C3CO)O)O)O
Canonical Smiles
C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3=CC=CC=C3CO)O)O)O
Herb Alias Names
99-17-2PopulineSalicin, 6'-benzoateUNII-XC8BY5AX02XC8BY5AX02Populin (8CI)SALICIN BENZOATEPOPULIN [MI]EINECS 202-737-5
Molecular Weight
390.130
Molecular Weight
390.4 g/mol
Molecular Formula
C20H22O8
Molecular Formula
C20H22O8
Molecular Formula
C20H22O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.516