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
- 2885
- Core Entity Id
- 6397
- Source Entity Count
- 1
- Preferred Name
- (2s)-pteroside b
- Name En
- Pubchem Id
- 46848576
- Smiles Canonical
- CC1CC2=C(C1=O)C(=C(C(=C2)C)CCOC3C(C(C(C(O3)CO)O)O)O)C
- Molecular Formula
- C20H28O7
- Molecular Weight
- 380.4370
- Inchikey
- UQYNGSPDPASNLN-WACYWOKVSA-N
- Inchi
- InChI=1S/C20H28O7/c1-9-6-12-7-10(2)16(22)15(12)11(3)13(9)4-5-26-20-19(25)18(24)17(23)14(8-21)27-20/h6,10,14,17-21,23-25H,4-5,7-8H2,1-3H3/t10-,14+,17+,18-,19+,20+/m0/s1
- Isomeric Smiles
- C[C@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.0373
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-Pteroside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-Pteroside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s)-pteroside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s)-pteroside b
Role
preferred
Source
HERB_v2
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
HBIN006824
Npass
NPC46631
Tcmid
18103
Pub Chem
46848576
Tcmbank
TCMBANKIN014996
Etcm Ingredient
(2S)-Pteroside B
Itcmdb Generated
ITX-INGREDIENT-2AEBB2387581ITX-INGREDIENT-378D5ED4C1D7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O7/c1-9-6-12-7-10(2)16(22)15(12)11(3)13(9)4-5-26-20-19(25)18(24)17(23)14(8-21)27-20/h6,10,14,17-21,23-25H,4-5,7-8H2,1-3H3/t10-,14+,17+,18-,19+,20+/m0/s1
Mol Wt
380.4370000000001
Mol Log P
0.03734000000000015
In Ch Ikey
UQYNGSPDPASNLN-WACYWOKVSA-N
Tcm Name
蕨
Tcm Name2
JUE
Mol2 Path
/TCM_database/2007_3d_all/18117.mol2
Reference
3559
Num Hdonors
4
Tcm Name En
Eastern Bracken Fern
Drug Likeness
0.57
Num Hacceptors
7
Isomeric Smiles
C[C@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C
Canonical Smiles
CC1CC2=C(C1=O)C(=C(C(=C2)C)CCOC3C(C(C(C(O3)CO)O)O)O)C
Molecular Weight
380.180
Molecular Formula
C20H28O7
Molecular Formula
C20H28O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.022
Quantitative Estimate Of Drug Likeness（Qed）
0.570