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
- 32597
- Core Entity Id
- 39423
- Source Entity Count
- 1
- Preferred Name
- Saprionide
- Name En
- Pubchem Id
- 10890934
- Smiles Canonical
- CC1=C2C3=C(C(=C(C=C3C=C1)C(C)C)O)C(=O)OC2=O
- Molecular Formula
- C16H14O4
- Molecular Weight
- 270.2840
- Inchikey
- NPFRPFNPGBIXNT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H14O4/c1-7(2)10-6-9-5-4-8(3)11-12(9)13(14(10)17)16(19)20-15(11)18/h4-7,17H,1-3H3
- Isomeric Smiles
- CC1=C2C3=C(C(=C(C=C3C=C1)C(C)C)O)C(=O)OC2=O
- Cas Id
- Ob Score
- Mol Logp
- 3.2878
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Saprionide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Saprionide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Saprionide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
saprionide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
453518-31-5
Role
alias
Source
HERB_v2
Preferred
No
Name
453518-31-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxy-12-methyl-7-propan-2-yl-3-oxatricyclo(7.3.1.05,13)trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxy-12-methyl-7-propan-2-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL454587
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL454587
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo(1,5-a)pyrimidine-2-carboximidate
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboximidate
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo(1,5-a)pyrimidine-2-carboxamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo(1,5-a)pyrimidine-2-carboxamide
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
453518-31-56-hydroxy-12-methyl-7-propan-2-yl-3-oxatricyclo(7.3.1.05,13)trideca-1(12),5(13),6,8,10-pentaene-2,4-dione6-hydroxy-12-methyl-7-propan-2-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dioneCHEMBL454587N-(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo(1,5-a)pyrimidine-2-carboximidateN-(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboximidateN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo(1,5-a)pyrimidine-2-carboxamide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043134
Npass
NPC12048
Tcmid
19334
Pub Chem
10890934
Tcmbank
TCMBANKIN041146
Etcm Ingredient
Saprionide
Itcmdb Generated
ITX-INGREDIENT-22F9ADC43AA9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H14O4/c1-7(2)10-6-9-5-4-8(3)11-12(9)13(14(10)17)16(19)20-15(11)18/h4-7,17H,1-3H3
Mol Wt
270.284
Smiles
CC1=C2C3=C(C(=C(C=C3C=C1)C(C)C)O)C(=O)OC2=O
Mol Log P
3.287820000000002
In Ch Ikey
NPFRPFNPGBIXNT-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/19349.mol2
Reference
4635
Num Hdonors
1
Drug Likeness
0.638
Num Hacceptors
4
Isomeric Smiles
CC1=C2C3=C(C(=C(C=C3C=C1)C(C)C)O)C(=O)OC2=O
Canonical Smiles
CC1=C2C3=C(C(=C(C=C3C=C1)C(C)C)O)C(=O)OC2=O
Herb Alias Names
6-hydroxy-12-methyl-7-propan-2-yl-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione6-hydroxy-12-methyl-7-propan-2-yl-3-oxatricyclo(7.3.1.05,13)trideca-1(12),5(13),6,8,10-pentaene-2,4-dioneN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo(1,5-a)pyrimidine-2-carboxamideN-(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo(1,5-a)pyrimidine-2-carboximidateN-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamideN-(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloro-5-(thiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboximidateCHEMBL454587453518-31-5
Molecular Weight
270.090
Molecular Weight
270.28 g/mol
Molecular Formula
C16H14O4
Molecular Formula
C16H14O4
Molecular Formula
C16H14O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.770
Quantitative Estimate Of Drug Likeness（Qed）
0.638