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
- 25953
- Core Entity Id
- 32039
- Source Entity Count
- 1
- Preferred Name
- Methoxystemokerrin-n-oxide
- Name En
- Pubchem Id
- 101259883
- Smiles Canonical
- CCC(C1CCCC2[N+]1(CCC=C3C2C(C(=C4C(=C(C(=O)O4)OC)C)O3)C)[O-])OC
- Molecular Formula
- C23H33NO6
- Molecular Weight
- 419.5180
- Inchikey
- OACUYCYZQGTVBM-ANOYXBGGSA-N
- Inchi
- InChI=1S/C23H33NO6/c1-6-17(27-4)15-9-7-10-16-19-13(2)20(21-14(3)22(28-5)23(25)30-21)29-18(19)11-8-12-24(15,16)26/h11,13,15-17,19H,6-10,12H2,1-5H3/b21-20-/t13-,15+,16-,17+,19+,24?/m0/s1
- Isomeric Smiles
- CC[C@H]([C@H]1CCC[C@@H]2[N+]1(CCC=C3[C@@H]2[C@@H](/C(=C/4\C(=C(C(=O)O4)OC)C)/O3)C)[O-])OC
- Cas Id
- Ob Score
- Mol Logp
- 3.9060
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methoxystemokerrin-N-oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methoxystemokerrin-n-oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methoxystemokerrin-n-oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
地毯百步
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DI TANG BAI BU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kerri Stemona*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
地毯百步DI TANG BAI BUKerri Stemona*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034860
Npass
NPC59393
Tcmid
14087
Pub Chem
101259883
Tcmbank
TCMBANKIN043905
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H33NO6/c1-6-17(27-4)15-9-7-10-16-19-13(2)20(21-14(3)22(28-5)23(25)30-21)29-18(19)11-8-12-24(15,16)26/h11,13,15-17,19H,6-10,12H2,1-5H3/b21-20-/t13-,15+,16-,17+,19+,24?/m0/s1
Mol Wt
419.5180000000003
Mol Log P
3.906000000000003
In Ch Ikey
OACUYCYZQGTVBM-ANOYXBGGSA-N
Tcm Name
地毯百步
Tcm Name2
DI TANG BAI BU
Mol2 Path
/TCM_database/2007_3d_all/14094.mol2
Reference
3409
Num Hdonors
0
Tcm Name En
Kerri Stemona*
Drug Likeness
0.391
Num Hacceptors
6
Isomeric Smiles
CC[C@H]([C@H]1CCC[C@@H]2[N+]1(CCC=C3[C@@H]2[C@@H](/C(=C/4\C(=C(C(=O)O4)OC)C)/O3)C)[O-])OC
Canonical Smiles
CCC(C1CCCC2[N+]1(CCC=C3C2C(C(=C4C(=C(C(=O)O4)OC)C)O3)C)[O-])OC
Molecular Weight
419.5 g/mol
Molecular Formula
C23H33NO6
Num Rotatable Bonds
4