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
- 22234
- Core Entity Id
- 27898
- Source Entity Count
- 1
- Preferred Name
- Ipolamiidoside
- Name En
- Pubchem Id
- 124201493
- Smiles Canonical
- CC(=O)OC1(CCC2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)C
- Molecular Formula
- C19H28O12
- Molecular Weight
- 448.4210
- Inchikey
- NYOFAHGLZQTUOP-RIQXWAQQSA-N
- Inchi
- InChI=1S/C19H28O12/c1-8(21)31-18(2)4-5-19(26)9(15(25)27-3)7-28-17(14(18)19)30-16-13(24)12(23)11(22)10(6-20)29-16/h7,10-14,16-17,20,22-24,26H,4-6H2,1-3H3/t10-,11-,12+,13-,14-,16?,17+,18+,19+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@]1(CC[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- -2.3210
- Num H Donors
- 5
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ipolamiidoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ipolamiidoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ipolamiidoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
花叶假杜鹃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA YE JIA DU JUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
62421-28-7
Role
alias
Source
HERB_v2
Preferred
No
Name
62421-28-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclopenta(c)pyran-4-carboxylic acid, 7-(acetyloxy)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-, methyl este, (1S,4aR,7S,7aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclopenta(c)pyran-4-carboxylic acid, 7-(acetyloxy)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-, methyl este, (1S,4aR,7S,7aS)-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
花叶假杜鹃HUA YE JIA DU JUAN62421-28-7Cyclopenta(c)pyran-4-carboxylic acid, 7-(acetyloxy)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-, methyl este, (1S,4aR,7S,7aS)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030265
Tcmid
11126
Pub Chem
124201493
Tcmbank
TCMBANKIN045991
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H28O12/c1-8(21)31-18(2)4-5-19(26)9(15(25)27-3)7-28-17(14(18)19)30-16-13(24)12(23)11(22)10(6-20)29-16/h7,10-14,16-17,20,22-24,26H,4-6H2,1-3H3/t10-,11-,12+,13-,14-,16?,17+,18+,19+/m1/s1
Mol Wt
448.4210000000001
Mol Log P
-2.320999999999996
In Ch Ikey
NYOFAHGLZQTUOP-RIQXWAQQSA-N
Tcm Name
花叶假杜鹃
Tcm Name2
HUA YE JIA DU JUAN
Mol2 Path
/TCM_database/2007_3d_all/11129.mol2
Reference
5456
Num Hdonors
5
Drug Likeness
0.284
Num Hacceptors
12
Isomeric Smiles
CC(=O)O[C@]1(CC[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C
Canonical Smiles
CC(=O)OC1(CCC2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)C
Herb Alias Names
62421-28-7Cyclopenta(c)pyran-4-carboxylic acid, 7-(acetyloxy)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-, methyl este, (1S,4aR,7S,7aS)-
Molecular Weight
448.4 g/mol
Molecular Formula
C19H28O12
Num Rotatable Bonds
5