Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 14Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13734
- Core Entity Id
- 18435
- Source Entity Count
- 1
- Preferred Name
- Captopril
- Name En
- Pubchem Id
- 44093
- Smiles Canonical
- CC(CS)C(=O)N1CCCC1C(=O)O
- Molecular Formula
- C9H15NO3S
- Molecular Weight
- 217.2900
- Inchikey
- FAKRSMQSSFJEIM-RQJHMYQMSA-N
- Inchi
- InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
- Isomeric Smiles
- C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.6279
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Captopril
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Captopril
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
captopril
Role
preferred
Source
TCMBank
Preferred
Yes
Name
captopril
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
62571-86-2
Role
alias
Source
HERB_v2
Preferred
No
Name
62571-86-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acepress
Role
alias
Source
HERB_v2
Preferred
No
Name
Acepress
Role
alias
Source
itcmdb_public
Preferred
No
Name
Capoten
Role
alias
Source
HERB_v2
Preferred
No
Name
Capoten
Role
alias
Source
itcmdb_public
Preferred
No
Name
Captolane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Captolane
Role
alias
Source
HERB_v2
Preferred
No
Name
Captopryl
Role
alias
Source
HERB_v2
Preferred
No
Name
Captopryl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cesplon
Role
alias
Source
HERB_v2
Preferred
No
Name
Cesplon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Garranil
Role
alias
Source
itcmdb_public
Preferred
No
Name
Garranil
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Captopril
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Captopril
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lopirin
Role
alias
Source
HERB_v2
Preferred
No
Name
Lopirin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
62571-86-2AcepressCapotenCaptolaneCaptoprylCesplonGarranilL-CaptoprilLopirin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019698
Npass
NPC483990
Tcm Id
1258612587
Pub Chem
44093
Tcmbank
TCMBANKIN022237
Etcm Ingredient
captopril
Itcmdb Generated
ITX-INGREDIENT-C8C0E8021876
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
Mol Wt
217.29
Smiles
CC(CS)C(=O)N1CCCC1C(=O)O
Mol Log P
0.6279000000000001
In Ch Ikey
FAKRSMQSSFJEIM-RQJHMYQMSA-N
Num Hdonors
2
Drug Likeness
0.682
Num Hacceptors
3
Isomeric Smiles
C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
Canonical Smiles
CC(CS)C(=O)N1CCCC1C(=O)O
Herb Alias Names
62571-86-2CapotenL-CaptoprilCaptoprylLopirinCesplonGarranilAcepressCaptolane
Molecular Weight
217.080
Molecular Weight
217.29 g/mol
Molecular Formula
C9H15NO3S
Molecular Formula
C9H15NO3S
Molecular Formula
C9H15NO3S
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.031
Quantitative Estimate Of Drug Likeness（Qed）
0.682