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
- 14007
- Core Entity Id
- 18738
- Source Entity Count
- 1
- Preferred Name
- Celerioside d
- Name En
- Pubchem Id
- 101265701
- Smiles Canonical
- CC12CCC(CC1C(=C)CC(C2O)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C21H36O8
- Molecular Weight
- 416.5110
- Inchikey
- LHONWXPQABNHFF-AOHJXTADSA-N
- Inchi
- InChI=1S/C21H36O8/c1-10-7-13(23)18(27)21(4)6-5-11(8-12(10)21)20(2,3)29-19-17(26)16(25)15(24)14(9-22)28-19/h11-19,22-27H,1,5-9H2,2-4H3/t11-,12+,13+,14-,15-,16+,17-,18+,19+,21-/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@H](C[C@H]1C(=C)C[C@@H]([C@@H]2O)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.3142
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Celerioside D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Celerioside D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Celerioside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Celerioside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
旱芹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAN QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wildcelery
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
旱芹HAN QINWildcelery
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020044
Npass
NPC80388
Tcmid
3381
Pub Chem
101265701
Tcmbank
TCMBANKIN042379
Etcm Ingredient
Celerioside D
Itcmdb Generated
ITX-INGREDIENT-2CCB6083948C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H36O8/c1-10-7-13(23)18(27)21(4)6-5-11(8-12(10)21)20(2,3)29-19-17(26)16(25)15(24)14(9-22)28-19/h11-19,22-27H,1,5-9H2,2-4H3/t11-,12+,13+,14-,15-,16+,17-,18+,19+,21-/m1/s1
Mol Wt
416.5110000000001
Mol Log P
-0.3142
In Ch Ikey
LHONWXPQABNHFF-AOHJXTADSA-N
Tcm Name
旱芹
Tcm Name2
HAN QIN
Mol2 Path
/TCM_database/2007_3d_all/03381.mol2
Reference
3477
Num Hdonors
6
Tcm Name En
Wildcelery
Drug Likeness
0.343
Num Hacceptors
8
Isomeric Smiles
C[C@@]12CC[C@H](C[C@H]1C(=C)C[C@@H]([C@@H]2O)O)C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
CC12CCC(CC1C(=C)CC(C2O)O)C(C)(C)OC3C(C(C(C(O3)CO)O)O)O
Molecular Weight
416.240
Molecular Weight
416.5 g/mol
Molecular Formula
C21H36O8
Molecular Formula
C21H36O8
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.771
Quantitative Estimate Of Drug Likeness（Qed）
0.343