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
- 27489
- Core Entity Id
- 33742
- Source Entity Count
- 1
- Preferred Name
- Nepetalic acid
- Name En
- Pubchem Id
- 5486616
- Smiles Canonical
- CC1CCC(C1C(=O)O)C(C)C=O
- Molecular Formula
- C10H16O3
- Molecular Weight
- 184.2350
- Inchikey
- RGTMAXSVLBZNEL-RBXMUDONSA-N
- Inchi
- InChI=1S/C10H16O3/c1-6-3-4-8(7(2)5-11)9(6)10(12)13/h5-9H,3-4H2,1-2H3,(H,12,13)/t6-,7-,8+,9+/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@@H]([C@@H]1C(=O)O)[C@@H](C)C=O
- Cas Id
- Ob Score
- Mol Logp
- 1.5683
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nepetalic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nepetalic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
nepetalic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2S,5R)-2-methyl-5-[(2R)-1-oxopropan-2-yl]cyclopentane-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,5R)-2-methyl-5-[(2R)-1-oxopropan-2-yl]cyclopentane-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(1-Formylethyl)-5-methylcyclopentanecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(1-Formylethyl)-5-methylcyclopentanecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
524-06-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
524-06-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclopentanecarboxylic acid, 2-(1-formylethyl)-5-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclopentanecarboxylic acid, 2-(1-formylethyl)-5-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclopentanecarboxylic acid, 2-methyl-5-(1-methyl-2-oxoethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclopentanecarboxylic acid, 2-methyl-5-(1-methyl-2-oxoethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40200406
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40200406
Role
alias
Source
itcmdb_public
Preferred
No
Name
NEPETALICACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
NEPETALICACID
Role
alias
Source
HERB_v2
Preferred
No
Name
RGTMAXSVLBZNEL-RBXMUDONSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
RGTMAXSVLBZNEL-RBXMUDONSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
nepetalicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2S,5R)-2-methyl-5-[(2R)-1-oxopropan-2-yl]cyclopentane-1-carboxylic acid2-(1-Formylethyl)-5-methylcyclopentanecarboxylic acid524-06-1Cyclopentanecarboxylic acid, 2-(1-formylethyl)-5-methyl-Cyclopentanecarboxylic acid, 2-methyl-5-(1-methyl-2-oxoethyl)-DTXSID40200406NEPETALICACIDRGTMAXSVLBZNEL-RBXMUDONSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036775
Npass
NPC180082
Tcmid
1547825415
Pub Chem
5486616
Tcmbank
TCMBANKIN003713
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H16O3/c1-6-3-4-8(7(2)5-11)9(6)10(12)13/h5-9H,3-4H2,1-2H3,(H,12,13)/t6-,7-,8+,9+/m0/s1
Mol Wt
184.235
Smiles
CC1CCC(C1C(=O)O)C(C)C=O
Mol Log P
1.5683
In Ch Ikey
RGTMAXSVLBZNEL-RBXMUDONSA-N
Num Hdonors
1
Drug Likeness
0.677
Num Hacceptors
2
Isomeric Smiles
C[C@H]1CC[C@@H]([C@@H]1C(=O)O)[C@@H](C)C=O
Canonical Smiles
CC1CCC(C1C(=O)O)C(C)C=O
Herb Alias Names
524-06-1(1R,2S,5R)-2-methyl-5-[(2R)-1-oxopropan-2-yl]cyclopentane-1-carboxylic acidNEPETALICACID2-(1-Formylethyl)-5-methylcyclopentanecarboxylic acidCyclopentanecarboxylic acid, 2-(1-formylethyl)-5-methyl-DTXSID40200406RGTMAXSVLBZNEL-RBXMUDONSA-NCyclopentanecarboxylic acid, 2-methyl-5-(1-methyl-2-oxoethyl)-
Molecular Weight
184.23 g/mol
Molecular Formula
C10H16O3
Molecular Formula
C10H16O3
Num Rotatable Bonds
3