Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Reference: 3Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21543
- Core Entity Id
- 27131
- Source Entity Count
- 1
- Preferred Name
- Hispolon
- Name En
- Pubchem Id
- 10082188
- Smiles Canonical
- CC(=O)C=C(C=CC1=CC(=C(C=C1)O)O)O
- Molecular Formula
- C12H12O4
- Molecular Weight
- 220.2240
- Inchikey
- QDVIEIMMEUCFMW-QXYPORFMSA-N
- Inchi
- InChI=1S/C12H12O4/c1-8(13)6-10(14)4-2-9-3-5-11(15)12(16)7-9/h2-7,14-16H,1H3/b4-2+,10-6-
- Isomeric Smiles
- CC(=O)/C=C(/C=C/C1=CC(=C(C=C1)O)O)\O
- Cas Id
- Ob Score
- Mol Logp
- 2.1419
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hispolon
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hispolon
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hispolon
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hispolon
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3Z,5E)-6-(3,4-dihydroxyphenyl)-4-hydroxy-hexa-3,5-dien-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3Z,5E)-6-(3,4-dihydroxyphenyl)-4-hydroxyhexa-3,5-dien-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
173933-40-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
173933-40-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:212795
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:212795
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL452722
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL452722
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701045719
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701045719
Role
alias
Source
itcmdb_public
Preferred
No
Name
HISPOLON(P)
Role
alias
Source
HERB_v2
Preferred
No
Name
HISPOLON(P)
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15917284
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15917284
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL20978310
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL20978310
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3Z,5E)-6-(3,4-dihydroxyphenyl)-4-hydroxy-hexa-3,5-dien-2-one(3Z,5E)-6-(3,4-dihydroxyphenyl)-4-hydroxyhexa-3,5-dien-2-one173933-40-9CHEBI:212795CHEMBL452722DTXSID701045719HISPOLON(P)SCHEMBL15917284SCHEMBL20978310
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029437
Npass
NPC52087
Tcmid
9566
Pub Chem
10082188
Tcmbank
TCMBANKIN036860
Etcm Ingredient
Hispolon
Itcmdb Generated
ITX-INGREDIENT-E0E0B45B4F34
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H12O4/c1-8(13)6-10(14)4-2-9-3-5-11(15)12(16)7-9/h2-7,14-16H,1H3/b4-2+,10-6-
Mol Wt
220.224
Smiles
CC(=O)C=C(C=CC1=CC(=C(C=C1)O)O)O
Mol Log P
2.141900000000001
In Ch Ikey
QDVIEIMMEUCFMW-QXYPORFMSA-N
Mol2 Path
/TCM_database/2007_3d_all/09567.mol2
Reference
1521, 4747
Num Hdonors
3
Drug Likeness
0.315
Num Hacceptors
4
Isomeric Smiles
CC(=O)/C=C(/C=C/C1=CC(=C(C=C1)O)O)\O
Canonical Smiles
CC(=O)C=C(C=CC1=CC(=C(C=C1)O)O)O
Herb Alias Names
173933-40-9HISPOLON(P)(3Z,5E)-6-(3,4-dihydroxyphenyl)-4-hydroxyhexa-3,5-dien-2-one(3Z,5E)-6-(3,4-dihydroxyphenyl)-4-hydroxy-hexa-3,5-dien-2-oneCHEMBL452722SCHEMBL15917284SCHEMBL20978310CHEBI:212795DTXSID701045719
Molecular Weight
220.070
Molecular Weight
220.22 g/mol
Molecular Formula
C12H12O4
Molecular Formula
C12H12O4
Molecular Formula
C12H12O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.270
Quantitative Estimate Of Drug Likeness（Qed）
0.459