Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24676
- Core Entity Id
- 30621
- Source Entity Count
- 1
- Preferred Name
- Linarioside
- Name En
- Pubchem Id
- 11466799
- Smiles Canonical
- CC1=C(C(CC(C1)OC2C(C(C(C(O2)CO)O)O)O)(C)C)CCC(C)OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C25H44O12
- Molecular Weight
- 536.6150
- Inchikey
- DHHQJIJHAFUHHD-UWKAYAFWSA-N
- Inchi
- InChI=1S/C25H44O12/c1-11-7-13(35-24-22(33)20(31)18(29)16(10-27)37-24)8-25(3,4)14(11)6-5-12(2)34-23-21(32)19(30)17(28)15(9-26)36-23/h12-13,15-24,26-33H,5-10H2,1-4H3/t12-,13+,15+,16+,17+,18+,19-,20-,21+,22+,23+,24+/m0/s1
- Isomeric Smiles
- CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)CC[C@H](C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.7068
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Linarioside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Linarioside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
linarioside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
海滨柳穿鱼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI BIN LIU CHUAN YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Toadflax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
海滨柳穿鱼HAI BIN LIU CHUAN YUJapanese Toadflax
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033291HBIN044720
Tcmid
1285320258
Pub Chem
11466799
Tcmbank
TCMBANKIN007084TCMBANKIN059708
Itcmdb Generated
ITX-INGREDIENT-3382DC109D8F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H44O12/c1-11-7-13(35-24-22(33)20(31)18(29)16(10-27)37-24)8-25(3,4)14(11)6-5-12(2)34-23-21(32)19(30)17(28)15(9-26)36-23/h12-13,15-24,26-33H,5-10H2,1-4H3/t12-,13+,15+,16+,17+,18+,19-,20-,21+,22+,23+,24+/m0/s1
Mol Wt
536.6150000000004
Smiles
CC1=C(C(CC(C1)OC2C(C(C(C(O2)CO)O)O)O)(C)C)CCC(C)OC3C(C(C(C(O3)CO)O)O)O
Mol Log P
-1.706799999999995
In Ch Ikey
DHHQJIJHAFUHHD-UWKAYAFWSA-N
Tcm Name
海滨柳穿鱼
Tcm Name2
HAI BIN LIU CHUAN YU
Mol2 Path
/TCM_database/2007_3d_all/12859.mol2
Reference
5505
Num Hdonors
8
Tcm Name En
Japanese Toadflax
Drug Likeness
0.156
Num Hacceptors
12
Isomeric Smiles
CC1=C(C(C[C@@H](C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C)CC[C@H](C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
CC1=C(C(CC(C1)OC2C(C(C(C(O2)CO)O)O)O)(C)C)CCC(C)OC3C(C(C(C(O3)CO)O)O)O
Molecular Weight
536.6 g/mol
Molecular Formula
C25H44O12
Molecular Formula
C25H44O12
Num Rotatable Bonds
9