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
- 215
- Core Entity Id
- 2145
- Source Entity Count
- 1
- Preferred Name
- (22e,24r)-stigmasta-1,4-dien-3-one
- Name En
- Pubchem Id
- 53954331
- Smiles Canonical
- CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C)C(C)C
- Molecular Formula
- C29H46O
- Molecular Weight
- 410.6860
- Inchikey
- JGPRZIQBLSTSOH-XJZKHKOHSA-N
- Inchi
- InChI=1S/C29H46O/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/h14,16,18-21,24-27H,7-13,15,17H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1
- Isomeric Smiles
- CC[C@H](CC[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
- 8.0090
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(22e,24r)-stigmasta-1,4-dien-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(22e,24r)-stigmasta-1,4-dien-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(22e,24r)-stigmasta-1,4-dien-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
64700-25-0
Role
alias
Source
HERB_v2
Preferred
No
Name
64700-25-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601318852
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601318852
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7308
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7308
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL9943396
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL9943396
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stigmasta-1,4-dien-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Stigmasta-1,4-dien-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
stigmast-1,4-dien-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
stigmast-1,4-dien-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
64700-25-0DTXSID601318852FS-7308SCHEMBL9943396Stigmasta-1,4-dien-3-onestigmast-1,4-dien-3-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003721
Npass
NPC58528
Tcmid
20332
Pub Chem
53954331
Tcmbank
TCMBANKIN046943
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H46O/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/h14,16,18-21,24-27H,7-13,15,17H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1
Mol Wt
410.6860000000001
Smiles
CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C)C(C)C
Mol Log P
8.00900000000001
In Ch Ikey
JGPRZIQBLSTSOH-XJZKHKOHSA-N
Mol2 Path
/TCM_database/2007_3d_all/20348.mol2
Reference
5427
Num Hdonors
0
Drug Likeness
0.433
Num Hacceptors
1
Isomeric Smiles
CC[C@H](CC[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(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)C=CC34C)C)C(C)C
Herb Alias Names
stigmast-1,4-dien-3-oneStigmasta-1,4-dien-3-oneSCHEMBL9943396DTXSID601318852FS-730864700-25-0
Molecular Formula
C29H46O
Molecular Formula
C29H46O
Num Rotatable Bonds
6