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
- 31007
- Core Entity Id
- 37649
- Source Entity Count
- 1
- Preferred Name
- Pterosin i
- Name En
- Pubchem Id
- 161891
- Smiles Canonical
- CC1=CC2=C(C(=C1CCOC)C)C(=O)C(C2)(C)C
- Molecular Formula
- C16H22O2
- Molecular Weight
- 246.3500
- Inchikey
- OJOSRHYPGDXYOR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H22O2/c1-10-8-12-9-16(3,4)15(17)14(12)11(2)13(10)6-7-18-5/h8H,6-7,9H2,1-5H3
- Isomeric Smiles
- CC1=CC2=C(C(=C1CCOC)C)C(=O)C(C2)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2573
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pterosin I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pterosin I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pterosin i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pterosin i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
姬蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Punctate Flakelet Fern
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1H-Inden-1-one, 2,3-dihydro-6-(2-methoxyethyl)-2,2,5,7-tetramethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Inden-1-one, 2,3-dihydro-6-(2-methoxyethyl)-2,2,5,7-tetramethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dihydro-6-(2-methoxyethyl)-2,2,5,7-tetramethyl-1H-inden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dihydro-6-(2-methoxyethyl)-2,2,5,7-tetramethyl-1H-inden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
35944-01-5
Role
alias
Source
HERB_v2
Preferred
No
Name
35944-01-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(2-Methoxyethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(2-Methoxyethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30957351
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30957351
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13242318
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13242318
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
姬蕨JI JUEPunctate Flakelet Fern1H-Inden-1-one, 2,3-dihydro-6-(2-methoxyethyl)-2,2,5,7-tetramethyl-2,3-Dihydro-6-(2-methoxyethyl)-2,2,5,7-tetramethyl-1H-inden-1-one35944-01-56-(2-Methoxyethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-oneDTXSID30957351SCHEMBL13242318
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041198
Npass
NPC88550
Tcmid
18130
Pub Chem
161891
Tcmbank
TCMBANKIN047322
Etcm Ingredient
Pterosin I
Itcmdb Generated
ITX-INGREDIENT-3BDF11D47EB1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H22O2/c1-10-8-12-9-16(3,4)15(17)14(12)11(2)13(10)6-7-18-5/h8H,6-7,9H2,1-5H3
Mol Wt
246.35
Mol Log P
3.257340000000002
In Ch Ikey
OJOSRHYPGDXYOR-UHFFFAOYSA-N
Tcm Name
姬蕨
Tcm Name2
JI JUE
Mol2 Path
/TCM_database/2007_3d_all/18144.mol2
Reference
2931
Num Hdonors
0
Tcm Name En
Punctate Flakelet Fern
Drug Likeness
0.818
Num Hacceptors
2
Isomeric Smiles
CC1=CC2=C(C(=C1CCOC)C)C(=O)C(C2)(C)C
Canonical Smiles
CC1=CC2=C(C(=C1CCOC)C)C(=O)C(C2)(C)C
Herb Alias Names
35944-01-51H-Inden-1-one, 2,3-dihydro-6-(2-methoxyethyl)-2,2,5,7-tetramethyl-SCHEMBL13242318DTXSID309573512,3-Dihydro-6-(2-methoxyethyl)-2,2,5,7-tetramethyl-1H-inden-1-one6-(2-Methoxyethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-one
Molecular Weight
246.160
Molecular Weight
246.34 g/mol
Molecular Formula
C16H22O2
Molecular Formula
C16H22O2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.113
Quantitative Estimate Of Drug Likeness（Qed）
0.818