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
- 27439
- Core Entity Id
- 33685
- Source Entity Count
- 1
- Preferred Name
- Nepetalic anhydride
- Name En
- Pubchem Id
- 5320122
- Smiles Canonical
- CC1CCC2C1C(=O)OC(C2C)OC3(C(C4CCC(C4C(=O)O3)C)C)C
- Molecular Formula
- C21H32O5
- Molecular Weight
- 364.4820
- Inchikey
- HXFBSJZTEMCZFX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H32O5/c1-10-6-8-14-12(3)20(24-18(22)16(10)14)26-21(5)13(4)15-9-7-11(2)17(15)19(23)25-21/h10-17,20H,6-9H2,1-5H3
- Isomeric Smiles
- CC1CCC2C1C(=O)OC(C2C)OC3(C(C4CCC(C4C(=O)O3)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.7557
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nepetalic anhydride
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nepetalic anhydride
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nepetalic anhydride
Role
preferred
Source
TCMBank
Preferred
Yes
Name
nepetalicanhydride
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
nepetalicanhydride
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036776
Npass
NPC124485
Tcmid
1547925414
Pub Chem
5320122
Tcmbank
TCMBANKIN036422
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H32O5/c1-10-6-8-14-12(3)20(24-18(22)16(10)14)26-21(5)13(4)15-9-7-11(2)17(15)19(23)25-21/h10-17,20H,6-9H2,1-5H3
Mol Wt
364.4820000000001
Smiles
CC1CCC2C1C(=O)OC(C2C)OC3(C(C4CCC(C4C(=O)O3)C)C)C
Mol Log P
3.755700000000003
In Ch Ikey
HXFBSJZTEMCZFX-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.698
Num Hacceptors
5
Isomeric Smiles
CC1CCC2C1C(=O)OC(C2C)OC3(C(C4CCC(C4C(=O)O3)C)C)C
Canonical Smiles
CC1CCC2C1C(=O)OC(C2C)OC3(C(C4CCC(C4C(=O)O3)C)C)C
Molecular Formula
C21H32O5
Molecular Formula
C21H32O5
Num Rotatable Bonds
2