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
- 37053
- Core Entity Id
- 44388
- Source Entity Count
- 1
- Preferred Name
- Yunngnoside a
- Name En
- Pubchem Id
- 11465477
- Smiles Canonical
- CC(=O)OCC1C(C(C(C(O1)OC(C)(C)C2C(C3=C(O2)C=CC4=C3OC(=O)C=C4)O)O)O)O
- Molecular Formula
- C22H26O11
- Molecular Weight
- 466.4390
- Inchikey
- AHCPYYIOZJJOHY-BECYNZDRSA-N
- Inchi
- InChI=1S/C22H26O11/c1-9(23)29-8-12-15(25)17(27)18(28)21(31-12)33-22(2,3)20-16(26)14-11(30-20)6-4-10-5-7-13(24)32-19(10)14/h4-7,12,15-18,20-21,25-28H,8H2,1-3H3/t12-,15-,16-,17+,18-,20+,21+/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(C)(C)[C@@H]2[C@@H](C3=C(O2)C=CC4=C3OC(=O)C=C4)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2467
- Num H Donors
- 4
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Yunngnoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Yunngnoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Yunngnoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Yunngnoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
永宁独活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YONG NING DU HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yungning Cowparsnip
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
永宁独活YONG NING DU HUOYungning Cowparsnip
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048702
Tcmid
22939
Pub Chem
11465477
Tcmbank
TCMBANKIN041020
Etcm Ingredient
Yunngnoside A
Itcmdb Generated
ITX-INGREDIENT-4AB71E3432D5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H26O11/c1-9(23)29-8-12-15(25)17(27)18(28)21(31-12)33-22(2,3)20-16(26)14-11(30-20)6-4-10-5-7-13(24)32-19(10)14/h4-7,12,15-18,20-21,25-28H,8H2,1-3H3/t12-,15-,16-,17+,18-,20+,21+/m1/s1
Mol Wt
466.4390000000002
Mol Log P
-0.2467000000000009
In Ch Ikey
AHCPYYIOZJJOHY-BECYNZDRSA-N
Tcm Name
永宁独活
Tcm Name2
YONG NING DU HUO
Mol2 Path
/TCM_database/2007_3d_all/22955.mol2
Reference
4472
Num Hdonors
4
Tcm Name En
Yungning Cowparsnip
Drug Likeness
0.339
Num Hacceptors
11
Isomeric Smiles
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(C)(C)[C@@H]2[C@@H](C3=C(O2)C=CC4=C3OC(=O)C=C4)O)O)O)O
Canonical Smiles
CC(=O)OCC1C(C(C(C(O1)OC(C)(C)C2C(C3=C(O2)C=CC4=C3OC(=O)C=C4)O)O)O)O
Molecular Weight
466.150
Molecular Formula
C22H26O11
Molecular Formula
C22H26O11
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.339