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
- 29057
- Core Entity Id
- 35482
- Source Entity Count
- 1
- Preferred Name
- Paniculidine a
- Name En
- Pubchem Id
- 14166401
- Smiles Canonical
- CC(CCC1=CNC2=CC=CC=C21)C(=O)OC
- Molecular Formula
- C14H17NO2
- Molecular Weight
- 231.2950
- Inchikey
- OSINFMIOMWBGDS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H17NO2/c1-10(14(16)17-2)7-8-11-9-15-13-6-4-3-5-12(11)13/h3-6,9-10,15H,7-8H2,1-2H3
- Isomeric Smiles
- CC(CCC1=CNC2=CC=CC=C21)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.9096
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Paniculidine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Paniculidine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Paniculidine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
paniculidine a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Methyl 2-methyl-4-(indol-3-yl)butyrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Methyl 2-methyl-4-(indol-3-yl)butyrate
Role
alias
Source
HERB_v2
Preferred
No
Name
106499-96-1
Role
alias
Source
HERB_v2
Preferred
No
Name
106499-96-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Indole-3-butanoic acid, a-methyl-, methyl ester, (aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Indole-3-butanoic acid, a-methyl-, methyl ester, (aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Indole-3-butanoic acid, alpha-methyl-, methyl ester, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Indole-3-butanoic acid, alpha-methyl-, methyl ester, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 4-(1H-indol-3-yl)-2-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 4-(1H-indol-3-yl)-2-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Methyl 2-methyl-4-(indol-3-yl)butyrate106499-96-11H-Indole-3-butanoic acid, a-methyl-, methyl ester, (aR)-1H-Indole-3-butanoic acid, alpha-methyl-, methyl ester, (R)-methyl 4-(1H-indol-3-yl)-2-methylbutanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038772
Tcmid
16600
Pub Chem
1416640114166403
Tcmbank
TCMBANKIN040072
Etcm Ingredient
Paniculidine A
Itcmdb Generated
ITX-INGREDIENT-75B444CC229A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H17NO2/c1-10(14(16)17-2)7-8-11-9-15-13-6-4-3-5-12(11)13/h3-6,9-10,15H,7-8H2,1-2H3
Mol Wt
231.295
Smiles
CC(CCC1=CNC2=CC=CC=C21)C(=O)OC
Mol Log P
2.909600000000001
In Ch Ikey
OSINFMIOMWBGDS-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/16612.mol2
Reference
3133
Num Hdonors
1
Drug Likeness
0.822
Num Hacceptors
2
Isomeric Smiles
CC(CCC1=CNC2=CC=CC=C21)C(=O)OC
Canonical Smiles
CC(CCC1=CNC2=CC=CC=C21)C(=O)OC
Herb Alias Names
methyl 4-(1H-indol-3-yl)-2-methylbutanoate1H-Indole-3-butanoic acid, a-methyl-, methyl ester, (aR)-1H-Indole-3-butanoic acid, alpha-methyl-, methyl ester, (R)-(-)-Methyl 2-methyl-4-(indol-3-yl)butyrate106499-96-1
Molecular Weight
231.130
Molecular Weight
231.29 g/mol
Molecular Formula
C14H17NO2
Molecular Formula
C14H17NO2
Molecular Formula
C14H17NO2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.705
Quantitative Estimate Of Drug Likeness（Qed）
0.822