Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19944
- Core Entity Id
- 25347
- Source Entity Count
- 1
- Preferred Name
- Gemichalcone b
- Name En
- Pubchem Id
- 10413126
- Smiles Canonical
- CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)COC(=O)C=CC3=CC=C(C=C3)O
- Molecular Formula
- C29H26O7
- Molecular Weight
- 486.5200
- Inchikey
- YKTQNXNBVRMYNF-VFZUQKNSSA-N
- Inchi
- InChI=1S/C29H26O7/c1-19(18-36-28(34)17-8-21-5-11-23(31)12-6-21)2-13-24-27(33)16-14-25(29(24)35)26(32)15-7-20-3-9-22(30)10-4-20/h2-12,14-17,30-31,33,35H,13,18H2,1H3/b15-7+,17-8+,19-2-
- Isomeric Smiles
- C/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)/COC(=O)/C=C/C3=CC=C(C=C3)O
- Cas Id
- Ob Score
- Mol Logp
- 5.1505
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gemichalcone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gemichalcone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gemichalcone b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((Z)-4-(2,6-dihydroxy-3-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)phenyl)-2-methylbut-2-enyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-(4-Coumaroyloxy-3-methylbutyl-2(Z)-enyl)-4,2',4'-trihydroxychalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-(4-Coumaroyloxy-3-methylbutyl-2(Z)-enyl)-4,2',4'-trihydroxychalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50269277
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50269277
Role
alias
Source
HERB_v2
Preferred
No
Name
C29H26O7
Role
alias
Source
itcmdb_public
Preferred
No
Name
C29H26O7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:140145
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:140145
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL497716
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL497716
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12120064
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12120064
Role
alias
Source
HERB_v2
Preferred
No
Name
[(Z)-4-[2,6-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
gemichalcones B
Role
alias
Source
HERB_v2
Preferred
No
Name
gemichalcones B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isogemichalcone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gemichalcone b;isogemichalcone b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((E)-4-(2,6-dihydroxy-3-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)phenyl)-2-methylbut-2-enyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
189031-28-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-(4-Coumaroyloxy-3-methylbutyl-2(E)-enyl)-4,2',4'-trihydroxychalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50269606
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL517334
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12120063
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((Z)-4-(2,6-dihydroxy-3-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)phenyl)-2-methylbut-2-enyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate3'-(4-Coumaroyloxy-3-methylbutyl-2(Z)-enyl)-4,2',4'-trihydroxychalconeBDBM50269277C29H26O7CHEBI:140145CHEMBL497716LMPK12120064[(Z)-4-[2,6-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoategemichalcones BIsogemichalcone bgemichalcone b;isogemichalcone b((E)-4-(2,6-dihydroxy-3-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)phenyl)-2-methylbut-2-enyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate189031-28-53'-(4-Coumaroyloxy-3-methylbutyl-2(E)-enyl)-4,2',4'-trihydroxychalconeBDBM50269606CHEMBL517334LMPK12120063
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027426HBIN030758
Npass
NPC112789NPC19622
Tcmid
14171421
Tcm Id
11976119771074910750
Pub Chem
1041312642607532
Tcmbank
TCMBANKIN003860TCMBANKIN058790
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H26O7/c1-19(18-36-28(34)17-8-21-5-11-23(31)12-6-21)2-13-24-27(33)16-14-25(29(24)35)26(32)15-7-20-3-9-22(30)10-4-20/h2-12,14-17,30-31,33,35H,13,18H2,1H3/b15-7+,17-8+,19-2-
Mol Wt
486.5200000000002
Smiles
CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)COC(=O)C=CC3=CC=C(C=C3)O
Mol Log P
5.150500000000007
In Ch Ikey
YKTQNXNBVRMYNF-VFZUQKNSSA-N
Num Hdonors
4
Drug Likeness
0.143
Num Hacceptors
7
Isomeric Smiles
C/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)/COC(=O)/C=C/C3=CC=C(C=C3)O
Canonical Smiles
CC(=CCC1=C(C=CC(=C1O)C(=O)C=CC2=CC=C(C=C2)O)O)COC(=O)C=CC3=CC=C(C=C3)O
Herb Alias Names
CHEMBL4977163'-(4-Coumaroyloxy-3-methylbutyl-2(Z)-enyl)-4,2',4'-trihydroxychalcone[(Z)-4-[2,6-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoategemichalcones BC29H26O7((Z)-4-(2,6-dihydroxy-3-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)phenyl)-2-methylbut-2-enyl) (E)-3-(4-hydroxyphenyl)prop-2-enoateCHEBI:140145BDBM50269277LMPK12120064
Molecular Weight
486.5 g/mol
Molecular Formula
C29H26O7
Molecular Formula
C29H26O7
Num Rotatable Bonds
9