Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12521
- Core Entity Id
- 17086
- Source Entity Count
- 1
- Preferred Name
- Beta-santonin
- Name En
- Pubchem Id
- 237619
- Smiles Canonical
- CC1C2CCC3(C=CC(=O)C(=C3C2OC1=O)C)C
- Molecular Formula
- C15H18O3
- Molecular Weight
- 246.3060
- Inchikey
- XJHDMGJURBVLLE-OMSPQPPYSA-N
- Inchi
- InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10+,13+,15+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.4196
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-santonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-santonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
beta-Santonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
beta-santonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3R,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-Santonin
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-Santonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
481-07-2
Role
alias
Source
HERB_v2
Preferred
No
Name
481-07-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:28356
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:28356
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901121272
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901121272
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC41311
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC41311
Role
alias
Source
itcmdb_public
Preferred
No
Name
SANTONIN, BETA
Role
alias
Source
itcmdb_public
Preferred
No
Name
SANTONIN, BETA
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16670766
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16670766
Role
alias
Source
HERB_v2
Preferred
No
Name
β-santonin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3R,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.beta.-Santonin481-07-2CHEBI:28356DTXSID901121272NSC41311SANTONIN, BETASCHEMBL16670766β-santonin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018260
Npass
NPC208406
Tcmid
1929925338
Tcm Id
218916251
Pub Chem
237619
Tcmbank
TCMBANKIN023110
Etcm Ingredient
beta-Santonin
Itcmdb Generated
ITX-INGREDIENT-B14B114C70A8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10+,13+,15+/m1/s1
Mol Wt
246.306
Smiles
CC1C2CCC3(C=CC(=O)C(=C3C2OC1=O)C)C
Mol Log P
2.419600000000001
In Ch Ikey
XJHDMGJURBVLLE-OMSPQPPYSA-N
Num Hdonors
0
Drug Likeness
0.616
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C
Canonical Smiles
CC1C2CCC3(C=CC(=O)C(=C3C2OC1=O)C)C
Herb Alias Names
481-07-2(3R,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.beta.-SantoninSANTONIN, BETASCHEMBL16670766CHEBI:28356DTXSID901121272NSC41311NSC-41311
Molecular Weight
246.130
Molecular Weight
246.3 g/mol
Molecular Formula
C15H18O3
Molecular Formula
C15H18O3
Molecular Formula
C15H18O3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.823
Quantitative Estimate Of Drug Likeness（Qed）
0.616