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
- 31015
- Core Entity Id
- 37658
- Source Entity Count
- 1
- Preferred Name
- Pterosin r
- Name En
- Pubchem Id
- 46848401
- Smiles Canonical
- CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O)C)CCCl
- Molecular Formula
- C15H19ClO2
- Molecular Weight
- 266.7680
- Inchikey
- CTLHVAJHBQEARJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H19ClO2/c1-8-10(5-6-16)9(2)13(17)11-7-15(3,4)14(18)12(8)11/h17H,5-7H2,1-4H3
- Isomeric Smiles
- CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O)C)CCCl
- Cas Id
- Ob Score
- Mol Logp
- 3.5553
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pterosin R
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pterosin R
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pterosin r
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pterosin r
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
金毛狗
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN MAO GOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Scythian Lamb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
SCHEMBL16489159
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16489159
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
金毛狗JIN MAO GOUScythian LambSCHEMBL16489159
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041207
Npass
NPC108393
Tcmid
18139
Pub Chem
46848401
Tcmbank
TCMBANKIN049934
Etcm Ingredient
Pterosin R
Itcmdb Generated
ITX-INGREDIENT-6D91DDB19BCE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H19ClO2/c1-8-10(5-6-16)9(2)13(17)11-7-15(3,4)14(18)12(8)11/h17H,5-7H2,1-4H3
Mol Wt
266.7679999999999
Mol Log P
3.555340000000002
In Ch Ikey
CTLHVAJHBQEARJ-UHFFFAOYSA-N
Tcm Name
金毛狗
Tcm Name2
JIN MAO GOU
Mol2 Path
/TCM_database/2007_3d_all/18153.mol2
Reference
2932
Num Hdonors
1
Tcm Name En
Scythian Lamb
Drug Likeness
0.831
Num Hacceptors
2
Isomeric Smiles
CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O)C)CCCl
Canonical Smiles
CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O)C)CCCl
Herb Alias Names
SCHEMBL16489159
Molecular Weight
266.110
Molecular Weight
266.76 g/mol
Molecular Formula
C15H19ClO2
Molecular Formula
C15H19ClO2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.211
Quantitative Estimate Of Drug Likeness（Qed）
0.831