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
- 31006
- Core Entity Id
- 37648
- Source Entity Count
- 1
- Preferred Name
- Pterosin h
- Name En
- Pubchem Id
- 135029
- Smiles Canonical
- CC1=CC2=C(C(=C1CCCl)C)C(=O)C(C2)(C)C
- Molecular Formula
- C15H19ClO
- Molecular Weight
- 250.7690
- Inchikey
- CPNGMVOUDSBLOG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H19ClO/c1-9-7-11-8-15(3,4)14(17)13(11)10(2)12(9)5-6-16/h7H,5-6,8H2,1-4H3
- Isomeric Smiles
- CC1=CC2=C(C(=C1CCCl)C)C(=O)C(C2)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.8497
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pterosin H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pterosin H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pterosin h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pterosin h
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, 6-(2-chloroethyl)-2,3-dihydro-2,2,5,7-tetramethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Inden-1-one, 6-(2-chloroethyl)-2,3-dihydro-2,2,5,7-tetramethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
39004-41-6
Role
alias
Source
HERB_v2
Preferred
No
Name
39004-41-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(2-Chloroethyl)-2,2,5,7-tetramethyl-1-indanone
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(2-Chloroethyl)-2,2,5,7-tetramethyl-1-indanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(2-Chloroethyl)-2,3-dihydro-2,2,5,7-tetramethyl-1H-inden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(2-Chloroethyl)-2,3-dihydro-2,2,5,7-tetramethyl-1H-inden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(2-chloroethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(2-chloroethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(2-chloroethyl)-2,2,5,7-tetramethyl-3H-inden-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(2-chloroethyl)-2,2,5,7-tetramethyl-3H-inden-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:169521
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:169521
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60959843
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60959843
Role
alias
Source
itcmdb_public
Preferred
No
Name
HYPOLEPIN A
Role
alias
Source
itcmdb_public
Preferred
No
Name
HYPOLEPIN A
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
姬蕨JI JUEPunctate Flakelet Fern1H-Inden-1-one, 6-(2-chloroethyl)-2,3-dihydro-2,2,5,7-tetramethyl-39004-41-66-(2-Chloroethyl)-2,2,5,7-tetramethyl-1-indanone6-(2-Chloroethyl)-2,3-dihydro-2,2,5,7-tetramethyl-1H-inden-1-one6-(2-chloroethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-one6-(2-chloroethyl)-2,2,5,7-tetramethyl-3H-inden-1-oneCHEBI:169521DTXSID60959843HYPOLEPIN A
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041197
Npass
NPC269079
Tcmid
18129
Pub Chem
135029
Tcmbank
TCMBANKIN049135
Etcm Ingredient
Pterosin H
Itcmdb Generated
ITX-INGREDIENT-B98A8C55AC17
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H19ClO/c1-9-7-11-8-15(3,4)14(17)13(11)10(2)12(9)5-6-16/h7H,5-6,8H2,1-4H3
Mol Wt
250.7689999999999
Mol Log P
3.849740000000002
In Ch Ikey
CPNGMVOUDSBLOG-UHFFFAOYSA-N
Tcm Name
姬蕨
Tcm Name2
JI JUE
Mol2 Path
/TCM_database/2007_3d_all/18143.mol2
Reference
2931
Num Hdonors
0
Tcm Name En
Punctate Flakelet Fern
Drug Likeness
0.729
Num Hacceptors
1
Isomeric Smiles
CC1=CC2=C(C(=C1CCCl)C)C(=O)C(C2)(C)C
Canonical Smiles
CC1=CC2=C(C(=C1CCCl)C)C(=O)C(C2)(C)C
Herb Alias Names
39004-41-66-(2-chloroethyl)-2,2,5,7-tetramethyl-2,3-dihydro-1H-inden-1-oneHYPOLEPIN A6-(2-chloroethyl)-2,2,5,7-tetramethyl-3H-inden-1-oneDTXSID60959843CHEBI:1695216-(2-Chloroethyl)-2,3-dihydro-2,2,5,7-tetramethyl-1H-inden-1-one1H-Inden-1-one, 6-(2-chloroethyl)-2,3-dihydro-2,2,5,7-tetramethyl-6-(2-Chloroethyl)-2,2,5,7-tetramethyl-1-indanone
Molecular Weight
250.110
Molecular Weight
250.76 g/mol
Molecular Formula
C15H19ClO
Molecular Formula
C15H19ClO
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.619
Quantitative Estimate Of Drug Likeness（Qed）
0.729