Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25801
- Core Entity Id
- 31873
- Source Entity Count
- 1
- Preferred Name
- Meliaionoside a
- Name En
- Pubchem Id
- 21636349
- Smiles Canonical
- [C@]1([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]1([H])O[C@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])O [H])[C@@]([H])(C([H])([H])O[H])C2([H])[H]
- Molecular Formula
- C19H36O8
- Molecular Weight
- 392.4890
- Inchikey
- CJUHYIMRYOMZHW-PZKIOYHUSA-N
- Inchi
- InChI=1S/C19H36O8/c1-10(22)4-5-13-11(8-20)6-12(7-19(13,2)3)26-18-17(25)16(24)15(23)14(9-21)27-18/h10-18,20-25H,4-9H2,1-3H3/t10-,11+,12-,13+,14+,15+,16-,17+,18+/m0/s1
- Isomeric Smiles
- C[C@@H](CC[C@@H]1[C@H](C[C@@H](CC1(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)O
- Cas Id
- 128533-20-0
- Ob Score
- Mol Logp
- -0.6228
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Melia-ionoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Meliaionoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Meliaionoside A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Meliaionoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Meliaionoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
苦楝皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU LIAN PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinaberry-tree Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Melia-ionoside A苦楝皮KU LIAN PIChinaberry-tree Bark
Cross References
Trusted external identifiers retained for this final record.
Cas
128533-20-0
Herb
HBIN034666
Tcmid
1365731500
Sym Map
SMIT25325
Tcm Id
2782
Pub Chem
21636349
Tcmbank
TCMBANKIN018563
Etcm Ingredient
Meliaionoside A
Itcmdb Generated
ITX-INGREDIENT-8ADEEE50CD2AITX-INGREDIENT-A591BF39641BITX-INGREDIENT-D8F73FA413E1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H36O8/c1-10(22)4-5-13-11(8-20)6-12(7-19(13,2)3)26-18-17(25)16(24)15(23)14(9-21)27-18/h10-18,20-25H,4-9H2,1-3H3/t10-,11+,12-,13+,14+,15+,16-,17+,18+/m0/s1
Mol Wt
392.4890000000001
Cas Id
128533-20-0
Smiles
[C@]1([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]1([H])O[C@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])O
[H])[C@@]([H])(C([H])([H])O[H])C2([H])[H]
Mol Log P
-0.6227999999999988
Version
v2
In Ch Ikey
CJUHYIMRYOMZHW-PZKIOYHUSA-N
Suppress
0
Tcm Name
苦楝皮
Tcm Name2
KU LIAN PI
Mol2 Path
/TCM_database/2003_3d_all/5269.mol2
Reference
1262
Num Hdonors
6
Tcm Name En
Chinaberry-tree Bark
Drug Likeness
0.337
Num Hacceptors
8
Isomeric Smiles
C[C@@H](CC[C@@H]1[C@H](C[C@@H](CC1(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)O
Canonical Smiles
CC(CCC1C(CC(CC1(C)C)OC2C(C(C(C(O2)CO)O)O)O)CO)O
Molecular Weight
392.240
Molecular Formula
C19H36O8
Molecular Formula
C19H36O8
Molecular Formula
C19H36O8
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.088
Quantitative Estimate Of Drug Likeness（Qed）
0.337