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
- 15156
- Core Entity Id
- 20011
- Source Entity Count
- 1
- Preferred Name
- Corchoionoside b
- Name En
- Pubchem Id
- 131751110
- Smiles Canonical
- CC1=CC(=O)CC(C1(C=CC(=O)COC2C(C(C(C(O2)CO)O)O)O)O)(C)C
- Molecular Formula
- C19H28O9
- Molecular Weight
- 400.4240
- Inchikey
- FUXBESIRIBMOMU-SNAWJCMRSA-N
- Inchi
- InChI=1S/C19H28O9/c1-10-6-12(22)7-18(2,3)19(10,26)5-4-11(21)9-27-17-16(25)15(24)14(23)13(8-20)28-17/h4-6,13-17,20,23-26H,7-9H2,1-3H3/b5-4+
- Isomeric Smiles
- CC1=CC(=O)CC(C1(/C=C/C(=O)COC2C(C(C(C(O2)CO)O)O)O)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- -1.3954
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Corchoionoside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Corchoionoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Corchoionoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
corchoionoside b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-hydroxy-3,5,5-trimethyl-4-[(E)-3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-3,5,5-trimethyl-4-[(E)-3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:168749
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:168749
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexose + C13H17O3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexose + C13H17O3
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-hydroxy-3,5,5-trimethyl-4-[(E)-3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-oneCHEBI:168749Hexose + C13H17O3
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021439
Tcmid
4034
Pub Chem
131751110
Tcmbank
TCMBANKIN040427
Etcm Ingredient
Corchoionoside B
Itcmdb Generated
ITX-INGREDIENT-3DF22F6D8337
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H28O9/c1-10-6-12(22)7-18(2,3)19(10,26)5-4-11(21)9-27-17-16(25)15(24)14(23)13(8-20)28-17/h4-6,13-17,20,23-26H,7-9H2,1-3H3/b5-4+
Mol Wt
400.4240000000001
Smiles
CC1=CC(=O)CC(C1(C=CC(=O)COC2C(C(C(C(O2)CO)O)O)O)O)(C)C
Mol Log P
-1.395399999999999
In Ch Ikey
FUXBESIRIBMOMU-SNAWJCMRSA-N
Mol2 Path
/TCM_database/2007_3d_all/04034.mol2
Reference
5052
Num Hdonors
5
Drug Likeness
0.339
Num Hacceptors
9
Isomeric Smiles
CC1=CC(=O)CC(C1(/C=C/C(=O)COC2C(C(C(C(O2)CO)O)O)O)O)(C)C
Canonical Smiles
CC1=CC(=O)CC(C1(C=CC(=O)COC2C(C(C(C(O2)CO)O)O)O)O)(C)C
Herb Alias Names
Hexose + C13H17O3CHEBI:1687494-hydroxy-3,5,5-trimethyl-4-[(E)-3-oxo-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
Molecular Weight
400.170
Molecular Weight
400.4 g/mol
Molecular Formula
C19H28O9
Molecular Formula
C19H28O9
Molecular Formula
C19H28O9
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.339