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
- 10784
- Core Entity Id
- 15150
- Source Entity Count
- 1
- Preferred Name
- Angelafolone
- Name En
- Pubchem Id
- 42607633
- Smiles Canonical
- CC=C(C)C(=O)OC1=C(C(=C(C(=C1O)OC)O)C(=O)C=CC2=CC=CC=C2)OC
- Molecular Formula
- C22H22O7
- Molecular Weight
- 398.4110
- Inchikey
- VAKBZJXPGKSDQT-BDVHTTMESA-N
- Inchi
- InChI=1S/C22H22O7/c1-5-13(2)22(26)29-21-18(25)20(28-4)17(24)16(19(21)27-3)15(23)12-11-14-9-7-6-8-10-14/h5-12,24-25H,1-4H3/b12-11+,13-5-
- Isomeric Smiles
- C/C=C(/C)\C(=O)OC1=C(C(=C(C(=C1O)OC)O)C(=O)/C=C/C2=CC=CC=C2)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.8827
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Angelafolone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Angelafolone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
angelafolone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
129724-40-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
129724-40-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-Angeloyloxy-4',6'-dihydroxy-2',5'-dimethoxychalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-Angeloyloxy-4',6'-dihydroxy-2',5'-dimethoxychalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:178245
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:178245
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12120356
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120356
Role
alias
Source
itcmdb_public
Preferred
No
Name
[2,4-dihydroxy-3,6-dimethoxy-5-[(E)-3-phenylprop-2-enoyl]phenyl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[2,4-dihydroxy-3,6-dimethoxy-5-[(E)-3-phenylprop-2-enoyl]phenyl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
129724-40-93'-Angeloyloxy-4',6'-dihydroxy-2',5'-dimethoxychalconeCHEBI:178245LMPK12120356[2,4-dihydroxy-3,6-dimethoxy-5-[(E)-3-phenylprop-2-enoyl]phenyl] (Z)-2-methylbut-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016082
Npass
NPC136062
Tcmid
1187
Pub Chem
42607633
Tcmbank
TCMBANKIN047053
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H22O7/c1-5-13(2)22(26)29-21-18(25)20(28-4)17(24)16(19(21)27-3)15(23)12-11-14-9-7-6-8-10-14/h5-12,24-25H,1-4H3/b12-11+,13-5-
Mol Wt
398.4110000000001
Smiles
CC=C(C)C(=O)OC1=C(C(=C(C(=C1O)OC)O)C(=O)C=CC2=CC=CC=C2)OC
Mol Log P
3.882700000000003
In Ch Ikey
VAKBZJXPGKSDQT-BDVHTTMESA-N
Mol2 Path
/TCM_database/2007_3d_all/01187.mol2
Reference
660
Num Hdonors
2
Drug Likeness
0.316
Num Hacceptors
7
Isomeric Smiles
C/C=C(/C)\C(=O)OC1=C(C(=C(C(=C1O)OC)O)C(=O)/C=C/C2=CC=CC=C2)OC
Canonical Smiles
CC=C(C)C(=O)OC1=C(C(=C(C(=C1O)OC)O)C(=O)C=CC2=CC=CC=C2)OC
Herb Alias Names
3'-Angeloyloxy-4',6'-dihydroxy-2',5'-dimethoxychalconeCHEBI:178245LMPK12120356[2,4-dihydroxy-3,6-dimethoxy-5-[(E)-3-phenylprop-2-enoyl]phenyl] (Z)-2-methylbut-2-enoate129724-40-9
Molecular Weight
398.4 g/mol
Molecular Formula
C22H22O7
Molecular Formula
C22H22O7
Num Rotatable Bonds
7