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
- 15268
- Core Entity Id
- 20136
- Source Entity Count
- 1
- Preferred Name
- Corydalic acid methyl ester
- Name En
- Pubchem Id
- 5316091
- Smiles Canonical
- CC1C(N(CC2=C1C=CC3=C2OCO3)C)C4=CC5=C(C=C4CC(=O)OC)OCO5
- Molecular Formula
- C22H23NO6
- Molecular Weight
- 397.4270
- Inchikey
- QTJGELCKRFLMOF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H23NO6/c1-12-14-4-5-17-22(29-11-26-17)16(14)9-23(2)21(12)15-8-19-18(27-10-28-19)6-13(15)7-20(24)25-3/h4-6,8,12,21H,7,9-11H2,1-3H3
- Isomeric Smiles
- CC1C(N(CC2=C1C=CC3=C2OCO3)C)C4=CC5=C(C=C4CC(=O)OC)OCO5
- Cas Id
- Ob Score
- Mol Logp
- 3.1497
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Corydalic acid methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Corydalic acid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Corydalic acid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
corydalic acid methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
corydalicacid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
corydalicacid methyl ester
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021543
Npass
NPC161146
Tcmid
308124102
Pub Chem
5316091
Tcmbank
TCMBANKIN034178
Etcm Ingredient
Corydalic acid methyl ester
Itcmdb Generated
ITX-INGREDIENT-FB321738DBA6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H23NO6/c1-12-14-4-5-17-22(29-11-26-17)16(14)9-23(2)21(12)15-8-19-18(27-10-28-19)6-13(15)7-20(24)25-3/h4-6,8,12,21H,7,9-11H2,1-3H3
Mol Wt
397.4270000000002
Smiles
CC1C(N(CC2=C1C=CC3=C2OCO3)C)C4=CC5=C(C=C4CC(=O)OC)OCO5
Mol Log P
3.149700000000002
In Ch Ikey
QTJGELCKRFLMOF-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.737
Num Hacceptors
7
Isomeric Smiles
CC1C(N(CC2=C1C=CC3=C2OCO3)C)C4=CC5=C(C=C4CC(=O)OC)OCO5
Canonical Smiles
CC1C(N(CC2=C1C=CC3=C2OCO3)C)C4=CC5=C(C=C4CC(=O)OC)OCO5
Molecular Weight
397.150
Molecular Formula
C22H23NO6
Molecular Formula
C22H23NO6
Molecular Formula
C22H23NO6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.929
Quantitative Estimate Of Drug Likeness（Qed）
0.737