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
- 2886
- Core Entity Id
- 6398
- Source Entity Count
- 1
- Preferred Name
- (2s)-pteroside k
- Name En
- Pubchem Id
- 101593493
- Smiles Canonical
- CC1=CC2=C(C(=C1CCCl)C)C(=O)C(C2)(C)COC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C21H29ClO7
- Molecular Weight
- 428.9090
- Inchikey
- JYCHXTVTDKYQOM-HPCBLLCTSA-N
- Inchi
- InChI=1S/C21H29ClO7/c1-10-6-12-7-21(3,19(27)15(12)11(2)13(10)4-5-22)9-28-20-18(26)17(25)16(24)14(8-23)29-20/h6,14,16-18,20,23-26H,4-5,7-9H2,1-3H3/t14-,16-,17+,18-,20-,21+/m1/s1
- Isomeric Smiles
- CC1=CC2=C(C(=C1CCCl)C)C(=O)[C@](C2)(C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.6463
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-Pteroside K
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S)-Pteroside K
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-pteroside k
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-pteroside k
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Eastern Bracken Fern
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
蕨JUEEastern Bracken Fern
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006825
Tcmid
18108
Pub Chem
101593493
Tcmbank
TCMBANKIN038916
Etcm Ingredient
(2S)-Pteroside K
Itcmdb Generated
ITX-INGREDIENT-1296C0FA2774
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H29ClO7/c1-10-6-12-7-21(3,19(27)15(12)11(2)13(10)4-5-22)9-28-20-18(26)17(25)16(24)14(8-23)29-20/h6,14,16-18,20,23-26H,4-5,7-9H2,1-3H3/t14-,16-,17+,18-,20-,21+/m1/s1
Mol Wt
428.909
Mol Log P
0.6463399999999992
In Ch Ikey
JYCHXTVTDKYQOM-HPCBLLCTSA-N
Tcm Name
蕨
Tcm Name2
JUE
Mol2 Path
/TCM_database/2007_3d_all/18122.mol2
Reference
3559
Num Hdonors
4
Tcm Name En
Eastern Bracken Fern
Drug Likeness
0.491
Num Hacceptors
7
Isomeric Smiles
CC1=CC2=C(C(=C1CCCl)C)C(=O)[C@](C2)(C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
CC1=CC2=C(C(=C1CCCl)C)C(=O)C(C2)(C)COC3C(C(C(C(O3)CO)O)O)O
Molecular Weight
428.160
Molecular Formula
C21H29ClO7
Molecular Formula
C21H29ClO7
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.146
Quantitative Estimate Of Drug Likeness（Qed）
0.491