Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21670
- Core Entity Id
- 27271
- Source Entity Count
- 1
- Preferred Name
- Huajiaosimuline
- Name En
- Pubchem Id
- 5318093
- Smiles Canonical
- CC(C)C(=O)CCC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C
- Molecular Formula
- C20H23NO3
- Molecular Weight
- 325.4080
- Inchikey
- NYATVLNHGXEKDI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H23NO3/c1-13(2)17(22)10-12-20(3)11-9-15-18(24-20)14-7-5-6-8-16(14)21(4)19(15)23/h5-9,11,13H,10,12H2,1-4H3
- Isomeric Smiles
- CC(C)C(=O)CCC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.7081
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Huajiaosimuline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Huajiaosimuline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Huajiaosimuline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
huajiaosimuline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
155416-21-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
155416-21-0
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-dimethyl-2-(4-methyl-3-oxopentyl)-2H,5H,6H-pyrano[3,2-c]quinolin-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-dimethyl-2-(4-methyl-3-oxopentyl)-2H,5H,6H-pyrano[3,2-c]quinolin-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Pyrano[3,2-c]quinolin-5-one, 2,6-dihydro-2,6-dimethyl-2-(4-methyl-3-oxopentyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Pyrano[3,2-c]quinolin-5-one, 2,6-dihydro-2,6-dimethyl-2-(4-methyl-3-oxopentyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801132016
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801132016
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
155416-21-02,6-dimethyl-2-(4-methyl-3-oxopentyl)-2H,5H,6H-pyrano[3,2-c]quinolin-5-one5H-Pyrano[3,2-c]quinolin-5-one, 2,6-dihydro-2,6-dimethyl-2-(4-methyl-3-oxopentyl)-DTXSID801132016
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029584
Tcmid
9655
Pub Chem
5318093
Tcmbank
TCMBANKIN018899
Etcm Ingredient
Huajiaosimuline
Itcmdb Generated
ITX-INGREDIENT-7BBE6F9B9293
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H23NO3/c1-13(2)17(22)10-12-20(3)11-9-15-18(24-20)14-7-5-6-8-16(14)21(4)19(15)23/h5-9,11,13H,10,12H2,1-4H3
Mol Wt
325.4080000000001
Smiles
CC(C)C(=O)CCC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C
Mol Log P
3.708100000000003
In Ch Ikey
NYATVLNHGXEKDI-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.861
Num Hacceptors
4
Isomeric Smiles
CC(C)C(=O)CCC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C
Canonical Smiles
CC(C)C(=O)CCC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C
Herb Alias Names
DTXSID801132016155416-21-02,6-dimethyl-2-(4-methyl-3-oxopentyl)-2H,5H,6H-pyrano[3,2-c]quinolin-5-one5H-Pyrano[3,2-c]quinolin-5-one, 2,6-dihydro-2,6-dimethyl-2-(4-methyl-3-oxopentyl)-
Molecular Weight
325.170
Molecular Weight
325.4 g/mol
Molecular Formula
C20H23NO3
Molecular Formula
C20H23NO3
Molecular Formula
C20H23NO3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.502
Quantitative Estimate Of Drug Likeness（Qed）
0.861