Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27302
- Core Entity Id
- 33531
- Source Entity Count
- 1
- Preferred Name
- Neobavachalcone
- Name En
- Pubchem Id
- 5320052
- Smiles Canonical
- COC1=CC(=C(C=C1C=O)C(=O)C=CC2=CC=C(C=C2)O)O
- Molecular Formula
- C17H14O5
- Molecular Weight
- 298.2940
- Inchikey
- CMPZYNFZRHFABH-QPJJXVBHSA-N
- Inchi
- InChI=1S/C17H14O5/c1-22-17-9-16(21)14(8-12(17)10-18)15(20)7-4-11-2-5-13(19)6-3-11/h2-10,19,21H,1H3/b7-4+
- Isomeric Smiles
- COC1=CC(=C(C=C1C=O)C(=O)/C=C/C2=CC=C(C=C2)O)O
- Cas Id
- Ob Score
- 4.8130
- Mol Logp
- 2.8150
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neobavachalcone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Neobavachalcone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neobavachalcone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Neobavachalcone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Neobavachalcone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neobavachalcone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
BU GU ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Malaytea Scurfpea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4-hydroxy-5-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)-2-methoxybenzaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)-1-oxoprop-2-enyl]-2-methoxybenzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)acryloyl]-2-methoxy-benzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxybenzaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxybenzaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
65621-10-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
65621-10-5
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120073
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12120073
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16226968
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16226968
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16226970
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16226970
Role
alias
Source
itcmdb_public
Preferred
No
Name
neobavachalcone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
BU GU ZHIMalaytea Scurfpea4-hydroxy-5-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)-2-methoxybenzaldehyde4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)-1-oxoprop-2-enyl]-2-methoxybenzaldehyde4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)acryloyl]-2-methoxy-benzaldehyde4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxybenzaldehyde65621-10-5LMPK12120073SCHEMBL16226968SCHEMBL16226970
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036560
Npass
NPC91750
Tcmid
15333
Tcmsp
MOL005639
Sym Map
SMIT07365
Tcm Id
2387
Pub Chem
5320052
Tcmbank
TCMBANKIN044216
Etcm Ingredient
Neobavachalcone
Itcmdb Generated
ITX-INGREDIENT-5624577FF00D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H14O5/c1-22-17-9-16(21)14(8-12(17)10-18)15(20)7-4-11-2-5-13(19)6-3-11/h2-10,19,21H,1H3/b7-4+
Mol Wt
298.294
Mol Log P
2.815000000000002
Version
v1,v2
In Ch Ikey
CMPZYNFZRHFABH-QPJJXVBHSA-N
Ob Score
4.8134.8132564.813256434
Suppress
0
Tcm Name2
BU GU ZHI
Mol2 Path
/TCM_database/2007_3d_all/15341.mol2
Reference
2, 630
Num Hdonors
2
Tcm Name En
Malaytea Scurfpea
Drug Likeness
0.504
Num Hacceptors
5
Isomeric Smiles
COC1=CC(=C(C=C1C=O)C(=O)/C=C/C2=CC=C(C=C2)O)O
Molecule Weight
298.31
Canonical Smiles
COC1=CC(=C(C=C1C=O)C(=O)C=CC2=CC=C(C=C2)O)O
Herb Alias Names
4-hydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-methoxybenzaldehyde4-hydroxy-5-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)-2-methoxybenzaldehyde65621-10-5SCHEMBL16226968SCHEMBL16226970LMPK12120073
Molecular Weight
298.080
Molecular Weight
298.29 g/mol
Molecular Formula
C17H14O5
Molecular Formula
C17H14O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.839
Quantitative Estimate Of Drug Likeness（Qed）
0.504