Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 6Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33497
- Core Entity Id
- 40423
- Source Entity Count
- 1
- Preferred Name
- Smilagenin
- Name En
- Pubchem Id
- 91439
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1
- Molecular Formula
- C27H44O3
- Molecular Weight
- 416.6460
- Inchikey
- GMBQZIIUCVWOCD-UQHLGXRBSA-N
- Inchi
- InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/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[C@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1
- Cas Id
- Ob Score
- 14.1527
- Mol Logp
- 5.7938
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Smilagenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Smilagenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Smilagenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Smilagenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
smilagenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(25R)-5beta-Spirostan-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(25R)-5beta-Spirostan-3beta-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(25R)-5beta-Spirostan-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(25R)-Spirostan-3.beta.-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(25R)-Spirostan-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(25R)-Spirostan-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(25R)-Spirostane-3beta-ol
Role
alias
Source
TCMBank
Preferred
No
Name
126-18-1
Role
alias
Source
HERB_v2
Preferred
No
Name
126-18-1
Role
alias
Source
TCMBank
Preferred
No
Name
126-18-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
5.beta.-Spirostan-3.beta.-ol, (25R)-
Role
alias
Source
TCMBank
Preferred
No
Name
5beta-Spirostan-3beta-ol, (25R)- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-44895
Role
alias
Source
TCMBank
Preferred
No
Name
C08913
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28933
Role
alias
Source
TCMBank
Preferred
No
Name
Cogane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cogane
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 204-775-8
Role
alias
Source
TCMBank
Preferred
No
Name
Esmilagenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Esmilagenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isosarsapogenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isosarsapogenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isosarsapogenin
Role
alias
Source
TCMBank
Preferred
No
Name
Isosarsasapogenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isosarsasapogenin
Role
alias
Source
TCMBank
Preferred
No
Name
Isosarsasapogenin
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC93747
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL180193
Role
alias
Source
TCMBank
Preferred
No
Name
SMP1_000275
Role
alias
Source
TCMBank
Preferred
No
Name
Smilagenin
Role
alias
Source
TCMBank
Preferred
No
Name
Smilagenin [INN]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Smilagenin [INN]
Role
alias
Source
HERB_v2
Preferred
No
Name
Spirostan-3-ol, (3.beta.,5.beta.,25R)-
Role
alias
Source
TCMBank
Preferred
No
Name
Spirostan-3-ol, (3beta,5beta,25R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spirostan-3-ol, (3beta,5beta,25R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spirostan-3-ol, (3beta,5beta,25R)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(25R)-5beta-Spirostan-3beta-ol(25R)-Spirostan-3.beta.-ol(25R)-Spirostan-3beta-ol(25R)-Spirostane-3beta-ol126-18-15.beta.-Spirostan-3.beta.-ol, (25R)-5beta-Spirostan-3beta-ol, (25R)- (8CI)AI3-44895C08913CHEBI:28933CoganeEINECS 204-775-8EsmilageninIsosarsapogeninIsosarsasapogeninNSC93747SCHEMBL180193SMP1_000275Smilagenin [INN]Spirostan-3-ol, (3.beta.,5.beta.,25R)-Spirostan-3-ol, (3beta,5beta,25R)-Spirostan-3-ol, (3beta,5beta,25R)- (9CI)
Cross References
Trusted external identifiers retained for this final record.
Cas
126-18-1
Herb
HBIN044212
Npass
NPC187154
Tcmid
20009
Tcmsp
MOL003894
Sym Map
SMIT01619SMIT05898
Tcm Id
934
Pub Chem
91439
Tcmbank
TCMBANKIN027148
Etcm Ingredient
Smilagenin
Itcmdb Generated
ITX-INGREDIENT-7D7484E67731
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
Mol Wt
416.6460000000002
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1
Mol Log P
5.793800000000007
Version
v1,v2
In Ch Ikey
GMBQZIIUCVWOCD-UQHLGXRBSA-N
Ob Score
14.15272278
Suppress
1
Num Hdonors
1
Drug Likeness
0.543
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[C@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1
Molecule Weight
416.71
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1
Herb Alias Names
126-18-1Isosarsapogenin(25R)-5beta-Spirostan-3beta-olIsosarsasapogeninEsmilageninCoganeSmilagenin [INN](25R)-Spirostan-3beta-olSpirostan-3-ol, (3beta,5beta,25R)-
Molecular Weight
416.330
Molecular Weight
416.6 g/mol
Molecule Formula
C27H44O3
Molecular Formula
C27H44O3
Molecular Formula
C27H44O3
Molecular Formula
C27H44O3
Num Rotatable Bonds
0
Link Ingredient Id
1619.0
Fda Maximum Daily Dose (Fdamdd)
0.349
Quantitative Estimate Of Drug Likeness（Qed）
0.543