Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1092
- Core Entity Id
- 4407
- Source Entity Count
- 1
- Preferred Name
- 25-o-methylcimigenoside
- Name En
- Pubchem Id
- 11856241
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@]2([C@](C2([H])[H])(C([H])([H])C([H])([H])[C@]3([C@]4([C@@]([H])(O[H])[C@]5(O[C@@]([H])([C@@]([H])(C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])O5)C([H])([H])[C@@]6([H])C ([H])([H])[H])[C@@]36[H])C([H])([H])[H])C([H])([H])[H])[C@@]4([H])C([H])([H])C7([H])[H])[C@@]7([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@]([H])(OC8([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@ ]8([H])O[H]
- Molecular Formula
- C36H58O9
- Molecular Weight
- 634.8510
- Inchikey
- LAOCOVISLMUJNC-KVTAVDFCSA-N
- Inchi
- InChI=1S/C36H58O9/c1-18-15-20-27(31(4,5)41-8)45-36(44-20)26(18)32(6)13-14-35-17-34(35)12-11-23(43-28-25(39)24(38)19(37)16-42-28)30(2,3)21(34)9-10-22(35)33(32,7)29(36)40/h18-29,37-40H,9-17H2,1-8H3/t18-,19+,20?,21?,22?,23+,24+,25-,26?,27-,28-,29-,32-,33-,34?,35?,36+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC2[C@@H](O[C@]3(C1[C@]4(CCC56CC57CC[C@@H](C(C7CCC6[C@@]4([C@H]3O)C)(C)C)O[C@@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)C)O2)C(C)(C)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.7755
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
25-O-Methylcimigenoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
25-O-Methylcimigenoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
25-o-methylcimigenoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
25-o-methylcimigenoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
日本升麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RI BEN SHENG MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Bugbane*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
日本升麻RI BEN SHENG MAJapanese Bugbane*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004711
Npass
NPC290951
Tcmid
14237
Pub Chem
11856241
Tcmbank
TCMBANKIN052366
Etcm Ingredient
25-O-Methylcimigenoside
Itcmdb Generated
ITX-INGREDIENT-0C9547A0DF65ITX-INGREDIENT-1F3C2B84DBE0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H58O9/c1-18-15-20-27(31(4,5)41-8)45-36(44-20)26(18)32(6)13-14-35-17-34(35)12-11-23(43-28-25(39)24(38)19(37)16-42-28)30(2,3)21(34)9-10-22(35)33(32,7)29(36)40/h18-29,37-40H,9-17H2,1-8H3/t18-,19+,20?,21?,22?,23+,24+,25-,26?,27-,28-,29-,32-,33-,34?,35?,36+/m1/s1
Mol Wt
634.8510000000002
Smiles
C1([H])([H])C([H])([H])[C@]2([C@](C2([H])[H])(C([H])([H])C([H])([H])[C@]3([C@]4([C@@]([H])(O[H])[C@]5(O[C@@]([H])([C@@]([H])(C(OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])O5)C([H])([H])[C@@]6([H])C
([H])([H])[H])[C@@]36[H])C([H])([H])[H])C([H])([H])[H])[C@@]4([H])C([H])([H])C7([H])[H])[C@@]7([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[C@]([H])(OC8([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@
]8([H])O[H]
Mol Log P
3.775500000000004
In Ch Ikey
LAOCOVISLMUJNC-KVTAVDFCSA-N
Tcm Name
日本升麻
Tcm Name2
RI BEN SHENG MA
Mol2 Path
/TCM_database/2003_3d_all/5561.mol2
Reference
6, 1521
Num Hdonors
4
Tcm Name En
Japanese Bugbane*
Drug Likeness
0.342
Num Hacceptors
9
Isomeric Smiles
C[C@@H]1CC2[C@@H](O[C@]3(C1[C@]4(CCC56CC57CC[C@@H](C(C7CCC6[C@@]4([C@H]3O)C)(C)C)O[C@@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)C)O2)C(C)(C)OC
Canonical Smiles
CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O2)C(C)(C)OC
Molecular Weight
634.410
Molecular Formula
C36H58O9
Molecular Formula
C36H58O9
Molecular Formula
C36H58O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.930
Quantitative Estimate Of Drug Likeness（Qed）
0.342