Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16584
- Core Entity Id
- 21602
- Source Entity Count
- 1
- Preferred Name
- Delta22-stigmasterol
- Name En
- Pubchem Id
- 123468606
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(\C([H])=C([H])/[C@]([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([ H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]23[H])[C@@]3([H])C([H])([H])C4([H])[H])[C@]4([H])C([H])([H])[C@@]1([H])O[H]
- Molecular Formula
- C29H50O
- Molecular Weight
- 414.7180
- Inchikey
- CSVWWLUMXNHWSU-GGQGZBFKSA-N
- Inchi
- InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,19-27,30H,7,10-18H2,1-6H3/t20-,21?,22?,23?,24?,25-,26?,27?,28+,29-/m1/s1
- Isomeric Smiles
- CCC(C=C[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CCC(C4)O)C)C)C(C)C
- Cas Id
- Ob Score
- 7.0410
- Mol Logp
- 7.8807
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Delta22-Stigmasterol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delta22-stigmasterol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delta22-stigmasterol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
delta22-Stigmasterol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
delta22-Stigmasterol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Thorowax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
柴胡CHAI HUChinese Thorowax
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023168
Tcmid
25249
Tcmsp
MOL008414
Sym Map
SMIT01236
Pub Chem
123468606
Tcmbank
TCMBANKIN022681
Etcm Ingredient
delta22-Stigmasterol
Itcmdb Generated
ITX-INGREDIENT-22596D653B53ITX-INGREDIENT-B05C17827926
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,19-27,30H,7,10-18H2,1-6H3/t20-,21?,22?,23?,24?,25-,26?,27?,28+,29-/m1/s1
Mol Wt
414.7180000000002
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(\C([H])=C([H])/[C@]([H])(C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([
H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]23[H])[C@@]3([H])C([H])([H])C4([H])[H])[C@]4([H])C([H])([H])[C@@]1([H])O[H]
Mol Log P
7.88070000000001
Version
v1,v2
In Ch Ikey
CSVWWLUMXNHWSU-GGQGZBFKSA-N
Ob Score
7.0417.04101063
Suppress
0
Tcm Name
柴胡
Tcm Name2
CHAI HU
Mol2 Path
/TCM_database/2003_3d_all/7932.mol2
Reference
6
Num Hdonors
1
Tcm Name En
Chinese Thorowax
Drug Likeness
0.454
Num Hacceptors
1
Isomeric Smiles
CCC(C=C[C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CCC(C4)O)C)C)C(C)C
Molecule Weight
414.79
Canonical Smiles
CCC(C=CC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C(C)C
Molecular Weight
414.390
Molecule Formula
C29H50O
Molecular Formula
C29H50O
Molecular Formula
C29H50O
Molecular Formula
C29H50O
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.474
Quantitative Estimate Of Drug Likeness（Qed）
0.454