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
- 25783
- Core Entity Id
- 31853
- Source Entity Count
- 1
- Preferred Name
- Melafolone
- Name En
- Pubchem Id
- 5319329
- Smiles Canonical
- CCC(C)C(=O)OC1=C(C(=C(C(=C1O)OC)O)C(=O)C=CC2=CC=CC=C2)OC
- Molecular Formula
- C22H24O7
- Molecular Weight
- 400.4270
- Inchikey
- BICSVVFMOSJUCU-VAWYXSNFSA-N
- Inchi
- InChI=1S/C22H24O7/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/h6-13,24-25H,5H2,1-4H3/b12-11+
- Isomeric Smiles
- CCC(C)C(=O)OC1=C(C(=C(C(=C1O)OC)O)C(=O)/C=C/C2=CC=CC=C2)OC
- Cas Id
- 129724-42-1
- Ob Score
- 5.4710
- Mol Logp
- 3.9626
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Melafolone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Melafolone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Melafolone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Melafolone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Melafolone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
129724-42-1
Role
alias
Source
HERB_v2
Preferred
No
Name
129724-42-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Dihydroxy-3,6-dimethoxy-5-[(2E)-3-phenyl-2-propenoyl]phenyl 2-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-Dihydroxy-3,6-dimethoxy-5-[(2E)-3-phenyl-2-propenoyl]phenyl 2-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSXWY
Role
alias
Source
TCMBank
Preferred
No
Name
GLXC-20468
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLXC-20468
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120357
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120357
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12120357
Role
alias
Source
itcmdb_public
Preferred
No
Name
[2,4-dihydroxy-3,6-dimethoxy-5-[(E)-3-phenylprop-2-enoyl]phenyl] 2-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[2,4-dihydroxy-3,6-dimethoxy-5-[(E)-3-phenylprop-2-enoyl]phenyl] 2-methylbutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
[2,4-dihydroxy-3,6-dimethoxy-5-[(E)-3-phenylprop-2-enoyl]phenyl] 2-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
melafolone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
129724-42-12,4-Dihydroxy-3,6-dimethoxy-5-[(2E)-3-phenyl-2-propenoyl]phenyl 2-methylbutanoateAC1NSXWYGLXC-20468LMPK12120357[2,4-dihydroxy-3,6-dimethoxy-5-[(E)-3-phenylprop-2-enoyl]phenyl] 2-methylbutanoate
Cross References
Trusted external identifiers retained for this final record.
Cas
129724-42-1
Herb
HBIN034649
Npass
NPC192107
Tcmid
13646
Tcmsp
MOL009044
Sym Map
SMIT10230SMIT16448
Pub Chem
5319329
Tcmbank
TCMBANKIN016480
Etcm Ingredient
Melafolone
Itcmdb Generated
ITX-INGREDIENT-B9502F6F038F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H24O7/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/h6-13,24-25H,5H2,1-4H3/b12-11+
Mol Wt
400.4270000000001
Cas Id
129724-42-1
Smiles
CCC(C)C(=O)OC1=C(C(=C(C(=C1O)OC)O)C(=O)C=CC2=CC=CC=C2)OC
Mol Log P
3.962600000000004
Version
v1,v2
In Ch Ikey
BICSVVFMOSJUCU-VAWYXSNFSA-N
Ob Score
5.4715.4710165.471016191
Suppress
1
Num Hdonors
2
Drug Likeness
0.299
Num Hacceptors
7
Isomeric Smiles
CCC(C)C(=O)OC1=C(C(=C(C(=C1O)OC)O)C(=O)/C=C/C2=CC=CC=C2)OC
Molecule Weight
400.46
Canonical Smiles
CCC(C)C(=O)OC1=C(C(=C(C(=C1O)OC)O)C(=O)C=CC2=CC=CC=C2)OC
Herb Alias Names
129724-42-1[2,4-dihydroxy-3,6-dimethoxy-5-[(E)-3-phenylprop-2-enoyl]phenyl] 2-methylbutanoate2,4-Dihydroxy-3,6-dimethoxy-5-[(2E)-3-phenyl-2-propenoyl]phenyl 2-methylbutanoateGLXC-20468LMPK12120357
Molecular Weight
400.150
Molecular Weight
400.42
Molecular Formula
C22H24O7
Molecular Formula
C22H24O7
Molecular Formula
C22H24O7
Num Rotatable Bonds
8
Link Ingredient Id
10230.0
Fda Maximum Daily Dose (Fdamdd)
0.085
Quantitative Estimate Of Drug Likeness（Qed）
0.299