Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Target: 2Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33132
- Core Entity Id
- 40020
- Source Entity Count
- 1
- Preferred Name
- Serpentine
- Name En
- Pubchem Id
- 137704888
- Smiles Canonical
- CC1C2C[N+]3=C(CC2C(=CO1)C(=O)OC)C4=C(C=C3)C5=CC=CC=C5N4
- Molecular Formula
- C21H21N2O3+
- Molecular Weight
- 349.4100
- Inchikey
- WYTGDNHDOZPMIW-VBNZEHGJSA-O
- Inchi
- InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/p+1/t12-,15-,16+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]2C[N+]3=C(C[C@@H]2C(=CO1)C(=O)OC)C4=C(C=C3)C5=CC=CC=C5N4
- Cas Id
- Ob Score
- Mol Logp
- 2.8727
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Serpentine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Serpentine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Serpentine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Serpentine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
serpentine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
18786-24-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
18786-24-8
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50608890
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50608890
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:142531
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:142531
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3559488
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3559488
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40940259
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40940259
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL26479502
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL26479502
Role
alias
Source
HERB_v2
Preferred
No
Name
Serpentine hydrogen tartrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Serpentine hydrogen tartrate
Role
alias
Source
HERB_v2
Preferred
No
Name
WYTGDNHDOZPMIW-VBNZEHGJSA-O
Role
alias
Source
itcmdb_public
Preferred
No
Name
WYTGDNHDOZPMIW-VBNZEHGJSA-O
Role
alias
Source
HERB_v2
Preferred
No
Name
serpentine(1+)
Role
alias
Source
HERB_v2
Preferred
No
Name
serpentine(1+)
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
18786-24-8BDBM50608890CHEBI:142531CHEMBL3559488DTXSID40940259SCHEMBL26479502Serpentine hydrogen tartrateWYTGDNHDOZPMIW-VBNZEHGJSA-Oserpentine(1+)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043780
Tcmid
19747
Sym Map
SMIT26770
Tcm Id
101918688
Pub Chem
13770488873391
Tcmbank
TCMBANKIN003608
Etcm Ingredient
Serpentine
Itcmdb Generated
ITX-INGREDIENT-7AC8E45A2932ITX-INGREDIENT-D850695C7BEF
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/p+1/t12-,15-,16+/m0/s1
Mol Wt
349.41
Smiles
CC1C2C[N+]3=C(CC2C(=CO1)C(=O)OC)C4=C(C=C3)C5=CC=CC=C5N4
Mol Log P
2.872700000000001
Version
v2
In Ch Ikey
WYTGDNHDOZPMIW-VBNZEHGJSA-O
Suppress
0
Num Hdonors
1
Drug Likeness
0.543
Num Hacceptors
3
Isomeric Smiles
C[C@H]1[C@H]2C[N+]3=C(C[C@@H]2C(=CO1)C(=O)OC)C4=C(C=C3)C5=CC=CC=C5N4
Canonical Smiles
CC1C2C[N+]3=C(CC2C(=CO1)C(=O)OC)C4=C(C=C3)C5=CC=CC=C5N4
Herb Alias Names
Serpentine hydrogen tartrate18786-24-8CHEMBL3559488serpentine(1+)SCHEMBL26479502DTXSID40940259CHEBI:142531WYTGDNHDOZPMIW-VBNZEHGJSA-OBDBM50608890
Molecular Weight
349.150
Molecular Weight
349.4 g/mol
Molecular Formula
C21H21N2O3+
Molecular Formula
C21H21N2O3+
Molecular Formula
C21H21N2O3+
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.881
Quantitative Estimate Of Drug Likeness（Qed）
0.543