Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33252
- Core Entity Id
- 40153
- Source Entity Count
- 1
- Preferred Name
- Shinonomenine
- Name En
- Pubchem Id
- 15240742
- Smiles Canonical
- CC1CCC2C(C3CCC4C5CC=C6CC(CCC6(C5CC4C3CN2C1)C)O)C
- Molecular Formula
- C27H43NO
- Molecular Weight
- 397.6470
- Inchikey
- BMMRSXNAPFQLLU-SPZGTFFFSA-N
- Inchi
- InChI=1S/C27H43NO/c1-16-4-9-26-17(2)20-7-8-21-22-6-5-18-12-19(29)10-11-27(18,3)25(22)13-23(21)24(20)15-28(26)14-16/h5,16-17,19-26,29H,4,6-15H2,1-3H3/t16-,17-,19-,20+,21-,22-,23+,24+,25-,26-,27-/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@H]2[C@H]([C@H]3CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C[C@H]4[C@@H]3CN2C1)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.5125
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Shinonomenine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Shinonomenine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Shinonomenine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
shinonomenine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
SCHEMBL14052546
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14052546
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL14052546
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043916
Npass
NPC300434
Tcmid
19813
Pub Chem
15240742
Tcmbank
TCMBANKIN040784
Etcm Ingredient
Shinonomenine
Itcmdb Generated
ITX-INGREDIENT-C14365025D8A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H43NO/c1-16-4-9-26-17(2)20-7-8-21-22-6-5-18-12-19(29)10-11-27(18,3)25(22)13-23(21)24(20)15-28(26)14-16/h5,16-17,19-26,29H,4,6-15H2,1-3H3/t16-,17-,19-,20+,21-,22-,23+,24+,25-,26-,27-/m0/s1
Mol Wt
397.6470000000002
Smiles
CC1CCC2C(C3CCC4C5CC=C6CC(CCC6(C5CC4C3CN2C1)C)O)C
Mol Log P
5.512500000000006
In Ch Ikey
BMMRSXNAPFQLLU-SPZGTFFFSA-N
Mol2 Path
/TCM_database/2007_3d_all/19828.mol2
Reference
4217
Num Hdonors
1
Drug Likeness
0.545
Num Hacceptors
2
Isomeric Smiles
C[C@H]1CC[C@H]2[C@H]([C@H]3CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C[C@H]4[C@@H]3CN2C1)C)O)C
Canonical Smiles
CC1CCC2C(C3CCC4C5CC=C6CC(CCC6(C5CC4C3CN2C1)C)O)C
Herb Alias Names
SCHEMBL14052546
Molecular Weight
397.330
Molecular Weight
397.6 g/mol
Molecular Formula
C27H43NO
Molecular Formula
C27H43NO
Molecular Formula
C27H43NO
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.762
Quantitative Estimate Of Drug Likeness（Qed）
0.545