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
- 218
- Core Entity Id
- 2177
- Source Entity Count
- 1
- Preferred Name
- (22e,24s)-stigmasta-1,4,22-trien-3-one
- Name En
- Pubchem Id
- 122505783
- Smiles Canonical
- CCC(C=CC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C)C(C)C
- Molecular Formula
- C29H44O
- Molecular Weight
- 408.6700
- Inchikey
- KQLIEAJMXAYVAV-XJZKHKOHSA-N
- Inchi
- InChI=1S/C29H44O/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/h8-9,14,16,18-21,24-27H,7,10-13,15,17H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1
- Isomeric Smiles
- CC[C@H](C=C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.7850
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(22e,24s)-stigmasta-1,4,22-trien-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(22e,24s)-stigmasta-1,4,22-trien-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(22e,24s)-stigmasta-1,4,22-trien-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL18036275
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL18036275
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL18036275
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003723
Tcmid
20345
Pub Chem
122505783
Tcmbank
TCMBANKIN039226
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H44O/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/h8-9,14,16,18-21,24-27H,7,10-13,15,17H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1
Mol Wt
408.6700000000001
Smiles
CCC(C=CC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C)C(C)C
Mol Log P
7.785000000000009
In Ch Ikey
KQLIEAJMXAYVAV-XJZKHKOHSA-N
Mol2 Path
/TCM_database/2007_3d_all/20361.mol2
Reference
5427
Num Hdonors
0
Drug Likeness
0.424
Num Hacceptors
1
Isomeric Smiles
CC[C@H](C=C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)C(C)C
Canonical Smiles
CCC(C=CC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C)C(C)C
Herb Alias Names
SCHEMBL18036275
Molecular Formula
C29H44O
Molecular Formula
C29H44O
Num Rotatable Bonds
5