Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38109
- Core Entity Id
- 61929
- Source Entity Count
- 1
- Preferred Name
- 1,2-o-[2'-hydroxyoctadecyl]-glycerol
- Name En
- Pubchem Id
- 11256889
- Smiles Canonical
- CCCCCCCCCCCCCCCCC(C1OCC(O1)CO)O
- Molecular Formula
- C21H42O4
- Molecular Weight
- 358.5630
- Inchikey
- UHYXGONBMPZBKP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)21-24-18-19(17-22)25-21/h19-23H,2-18H2,1H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCC(C1OCC(O1)CO)O
- Cas Id
- Ob Score
- Mol Logp
- 4.9525
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 17
- Drug Likeness
- 0.3610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,2-O-[2'-Hydroxyoctadecyl]-glycerol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-O-[2'-Hydroxyoctadecyl]-glycerol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,2-o-[2'-hydroxyoctadecyl]-glycerol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,2-o-[2'-hydroxyoctadecyl]-glycerol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
灯心柳珊瑚
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DENG XIN LIU SHAN HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gorgonian Junceella juncea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
灯心柳珊瑚DENG XIN LIU SHAN HUGorgonian Junceella juncea
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000909
Tcmid
10547
Pub Chem
11256889
Tcmbank
TCMBANKIN045859
Etcm Ingredient
1,2-O-[2'-Hydroxyoctadecyl]-glycerol
Itcmdb Generated
ITX-INGREDIENT-C0D38A34BD42
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)21-24-18-19(17-22)25-21/h19-23H,2-18H2,1H3
Mol Wt
358.563
Mol Log P
4.952500000000006
In Ch Ikey
UHYXGONBMPZBKP-UHFFFAOYSA-N
Tcm Name
灯心柳珊瑚
Tcm Name2
DENG XIN LIU SHAN HU
Mol2 Path
/TCM_database/2007_3d_all/10548.mol2
Reference
2547
Num Hdonors
2
Tcm Name En
Gorgonian Junceella juncea
Drug Likeness
0.361
Num Hacceptors
4
Isomeric Smiles
CCCCCCCCCCCCCCCCC(C1OCC(O1)CO)O
Canonical Smiles
CCCCCCCCCCCCCCCCC(C1OCC(O1)CO)O
Molecular Weight
358.310
Molecular Formula
C21H42O4
Molecular Formula
C21H42O4
Num Rotatable Bonds
17
Fda Maximum Daily Dose (Fdamdd)
0.039
Quantitative Estimate Of Drug Likeness（Qed）
0.361