Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2764
- Core Entity Id
- 6260
- Source Entity Count
- 1
- Preferred Name
- (2s,3r)-pteroside c
- Name En
- Pubchem Id
- 46848577
- Smiles Canonical
- CC1C(C2=CC(=C(C(=C2C1=O)C)CCOC3C(C(C(C(O3)CO)O)O)O)C)O
- Molecular Formula
- C20H28O8
- Molecular Weight
- 396.4360
- Inchikey
- VKDMMOFAMUXTQZ-VLRRDGGXSA-N
- Inchi
- InChI=1S/C20H28O8/c1-8-6-12-14(16(23)10(3)15(12)22)9(2)11(8)4-5-27-20-19(26)18(25)17(24)13(7-21)28-20/h6,10,13,15,17-22,24-26H,4-5,7H2,1-3H3/t10-,13+,15+,17+,18-,19+,20+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H](C2=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)O
- Cas Id
- Ob Score
- Mol Logp
- -0.4718
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S,3R)-Pteroside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s,3r)-pteroside c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s,3r)-pteroside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s,3r)-pteroside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
BDBM50610537
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50610537
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5287890
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5287890
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
BDBM50610537CHEMBL5287890
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006685
Npass
NPC304871
Tcmid
18105
Pub Chem
46848577
Tcmbank
TCMBANKIN050075
Etcm Ingredient
(2S,3R)-Pteroside C
Itcmdb Generated
ITX-INGREDIENT-F54D6E65900E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O8/c1-8-6-12-14(16(23)10(3)15(12)22)9(2)11(8)4-5-27-20-19(26)18(25)17(24)13(7-21)28-20/h6,10,13,15,17-22,24-26H,4-5,7H2,1-3H3/t10-,13+,15+,17+,18-,19+,20+/m0/s1
Mol Wt
396.4360000000001
Smiles
CC1C(C2=CC(=C(C(=C2C1=O)C)CCOC3C(C(C(C(O3)CO)O)O)O)C)O
Mol Log P
-0.4717599999999997
In Ch Ikey
VKDMMOFAMUXTQZ-VLRRDGGXSA-N
Mol2 Path
/TCM_database/2007_3d_all/18119.mol2
Reference
3559
Num Hdonors
5
Drug Likeness
0.451
Num Hacceptors
8
Isomeric Smiles
C[C@H]1[C@H](C2=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)O
Canonical Smiles
CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCOC3C(C(C(C(O3)CO)O)O)O)C)O
Herb Alias Names
CHEMBL5287890BDBM50610537
Molecular Weight
396.180
Molecular Formula
C20H28O8
Molecular Formula
C20H28O8
Molecular Formula
C20H28O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.013
Quantitative Estimate Of Drug Likeness（Qed）
0.451