Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16337
- Core Entity Id
- 21329
- Source Entity Count
- 1
- Preferred Name
- Debilic acid
- Name En
- Pubchem Id
- 5316406
- Smiles Canonical
- COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)CC(=O)O
- Molecular Formula
- C18H13NO7
- Molecular Weight
- 355.3020
- Inchikey
- WREVKVSQUJQADU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H13NO7/c1-24-13-4-2-3-10-11(13)7-12(19(22)23)16-9(6-15(20)21)5-14-18(17(10)16)26-8-25-14/h2-5,7H,6,8H2,1H3,(H,20,21)
- Isomeric Smiles
- COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)CC(=O)O
- Cas Id
- 475-85-4
- Ob Score
- Mol Logp
- 3.2656
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Debilic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Debilic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Debilic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
debilic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
debilicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
debilicacid
Cross References
Trusted external identifiers retained for this final record.
Cas
475-85-4
Herb
HBIN022881
Npass
NPC195182
Tcmid
260144813
Tcm Id
5129
Pub Chem
5316406
Tcmbank
TCMBANKIN012869
Etcm Ingredient
Debilic acid
Itcmdb Generated
ITX-INGREDIENT-3D2CAA8F0E4C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H13NO7/c1-24-13-4-2-3-10-11(13)7-12(19(22)23)16-9(6-15(20)21)5-14-18(17(10)16)26-8-25-14/h2-5,7H,6,8H2,1H3,(H,20,21)
Mol Wt
355.3020000000001
Cas Id
475-85-4
Smiles
COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)CC(=O)O
Mol Log P
3.265600000000001
In Ch Ikey
WREVKVSQUJQADU-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.435
Num Hacceptors
6
Isomeric Smiles
COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)CC(=O)O
Canonical Smiles
COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)CC(=O)O
Molecular Weight
355.070
Molecular Weight
355.3
Molecular Formula
C18H13NO7
Molecular Formula
C18H13NO7
Molecular Formula
C18H13NO7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.581
Quantitative Estimate Of Drug Likeness（Qed）
0.435