Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30241
- Core Entity Id
- 36798
- Source Entity Count
- 1
- Preferred Name
- Plumbagic acid
- Name En
- Pubchem Id
- 92468470
- Smiles Canonical
- CC(CC(=O)O)C(=O)C1=C(C(=CC=C1)O)O
- Molecular Formula
- C11H12O5
- Molecular Weight
- 224.2120
- Inchikey
- SGNALGPYOOQHOT-ZCFIWIBFSA-N
- Inchi
- InChI=1S/C11H12O5/c1-6(5-9(13)14)10(15)7-3-2-4-8(12)11(7)16/h2-4,6,12,16H,5H2,1H3,(H,13,14)/t6-/m1/s1
- Isomeric Smiles
- C[C@H](CC(=O)O)C(=O)C1=C(C(=CC=C1)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3913
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Plumbagic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Plumbagic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Plumbagic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
plumbagic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
plumbagicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
plumbagicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040265
Tcmid
1755331821
Tcm Id
155923693
Pub Chem
92468470
Tcmbank
TCMBANKIN046691
Etcm Ingredient
Plumbagic acid
Itcmdb Generated
ITX-INGREDIENT-5006C21E160D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H12O5/c1-6(5-9(13)14)10(15)7-3-2-4-8(12)11(7)16/h2-4,6,12,16H,5H2,1H3,(H,13,14)/t6-/m1/s1
Mol Wt
224.212
Smiles
CC(CC(=O)O)C(=O)C1=C(C(=CC=C1)O)O
Mol Log P
1.3913
In Ch Ikey
SGNALGPYOOQHOT-ZCFIWIBFSA-N
Mol2 Path
/TCM_database/2007_3d_all/17567.mol2
Reference
661
Num Hdonors
3
Drug Likeness
0.53
Num Hacceptors
4
Isomeric Smiles
C[C@H](CC(=O)O)C(=O)C1=C(C(=CC=C1)O)O
Canonical Smiles
CC(CC(=O)O)C(=O)C1=C(C(=CC=C1)O)O
Molecular Weight
224.070
Molecular Weight
224.21 g/mol
Molecular Formula
C11H12O5
Molecular Formula
C11H12O5
Molecular Formula
C11H12O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.014
Quantitative Estimate Of Drug Likeness（Qed）
0.530