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
- 27752
- Core Entity Id
- 34029
- Source Entity Count
- 1
- Preferred Name
- N-methylso-lasodine
- Name En
- Pubchem Id
- 21573751
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)N(C1)C
- Molecular Formula
- C28H45NO2
- Molecular Weight
- 427.6730
- Inchikey
- RPNUGHPOPSPHKR-XMSHHSNWSA-N
- Inchi
- InChI=1S/C28H45NO2/c1-17-8-13-28(29(5)16-17)18(2)25-24(31-28)15-23-21-7-6-19-14-20(30)9-11-26(19,3)22(21)10-12-27(23,25)4/h6,17-18,20-25,30H,7-16H2,1-5H3/t17-,18+,20+,21-,22+,23+,24+,25+,26+,27+,28-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)N(C1)C
- Cas Id
- Ob Score
- Mol Logp
- 5.6291
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Methylso-Lasodine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
N-Methylso-Lasodine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-methylso-lasodine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-methylso-lasodine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-methylso-lasodine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL519472
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL519472
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methylsolasodine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Methylsolasodine
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094328
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094328
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL519472N-MethylsolasodineNS00094328
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037121
Npass
NPC212874
Tcmid
37258
Sym Map
SMIT25627
Pub Chem
21573751
Tcmbank
TCMBANKIN009811
Itcmdb Generated
ITX-INGREDIENT-0F75C531721B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C28H45NO2/c1-17-8-13-28(29(5)16-17)18(2)25-24(31-28)15-23-21-7-6-19-14-20(30)9-11-26(19,3)22(21)10-12-27(23,25)4/h6,17-18,20-25,30H,7-16H2,1-5H3/t17-,18+,20+,21-,22+,23+,24+,25+,26+,27+,28-/m1/s1
Mol Wt
427.6730000000002
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)N(C1)C
Mol Log P
5.629100000000006
Version
v2
In Ch Ikey
RPNUGHPOPSPHKR-XMSHHSNWSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.509
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)N(C1)C
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)N(C1)C
Herb Alias Names
N-MethylsolasodineCHEMBL519472NS00094328
Molecular Weight
427.7 g/mol
Molecular Formula
C28H45NO2
Molecular Formula
C28H45NO2
Num Rotatable Bonds
0