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
- 23123
- Core Entity Id
- 28891
- Source Entity Count
- 1
- Preferred Name
- Ixerisoside a
- Name En
- Pubchem Id
- 101589319
- Smiles Canonical
- C=C1CC(C2C(C3C1CC(C3=C)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C2=C)OCC(=O)C5=CC=C(C=C5)O
- Molecular Formula
- C29H34O11
- Molecular Weight
- 558.5800
- Inchikey
- PAFVXYXCHDGMRW-NOVFUMPVSA-N
- Inchi
- InChI=1S/C29H34O11/c1-12-8-20(37-11-18(32)15-4-6-16(31)7-5-15)23-14(3)28(36)40-27(23)22-13(2)19(9-17(12)22)38-29-26(35)25(34)24(33)21(10-30)39-29/h4-7,17,19-27,29-31,33-35H,1-3,8-11H2/t17-,19-,20+,21+,22-,23+,24+,25-,26+,27+,29+/m0/s1
- Isomeric Smiles
- C=C1C[C@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C2=C)OCC(=O)C5=CC=C(C=C5)O
- Cas Id
- Ob Score
- Mol Logp
- 0.3952
- Num H Donors
- 5
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ixerisoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ixerisoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ixerisoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ixerisoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
山苦荬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN KU MAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
China Ixeris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
山苦荬SHAN KU MAIChina Ixeris
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031392
Npass
NPC150631
Tcmid
11795
Pub Chem
101589319
Tcmbank
TCMBANKIN046847
Etcm Ingredient
Ixerisoside A
Itcmdb Generated
ITX-INGREDIENT-EA34E1FAF47E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H34O11/c1-12-8-20(37-11-18(32)15-4-6-16(31)7-5-15)23-14(3)28(36)40-27(23)22-13(2)19(9-17(12)22)38-29-26(35)25(34)24(33)21(10-30)39-29/h4-7,17,19-27,29-31,33-35H,1-3,8-11H2/t17-,19-,20+,21+,22-,23+,24+,25-,26+,27+,29+/m0/s1
Mol Wt
558.5800000000004
Mol Log P
0.3952000000000005
In Ch Ikey
PAFVXYXCHDGMRW-NOVFUMPVSA-N
Tcm Name
山苦荬
Tcm Name2
SHAN KU MAI
Mol2 Path
/TCM_database/2007_3d_all/11798.mol2
Reference
1521
Num Hdonors
5
Tcm Name En
China Ixeris
Drug Likeness
0.136
Num Hacceptors
11
Isomeric Smiles
C=C1C[C@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C2=C)OCC(=O)C5=CC=C(C=C5)O
Canonical Smiles
C=C1CC(C2C(C3C1CC(C3=C)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C2=C)OCC(=O)C5=CC=C(C=C5)O
Molecular Weight
558.210
Molecular Weight
558.6 g/mol
Molecular Formula
C29H34O11
Molecular Formula
C29H34O11
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.875
Quantitative Estimate Of Drug Likeness（Qed）
0.184