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
- 14161
- Core Entity Id
- 18908
- Source Entity Count
- 1
- Preferred Name
- Chandalone
- Name En
- Pubchem Id
- 12302850
- Smiles Canonical
- CC(=CCC1=C(C=CC(=C1)C2=COC3=CC4=C(C=CC(O4)(C)C)C(=C3C2=O)O)O)C
- Molecular Formula
- C25H24O5
- Molecular Weight
- 404.4620
- Inchikey
- MSKODIWLGXEVTN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H24O5/c1-14(2)5-6-16-11-15(7-8-19(16)26)18-13-29-21-12-20-17(9-10-25(3,4)30-20)23(27)22(21)24(18)28/h5,7-13,26-27H,6H2,1-4H3
- Isomeric Smiles
- CC(=CCC1=C(C=CC(=C1)C2=COC3=CC4=C(C=CC(O4)(C)C)C(=C3C2=O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.5641
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chandalone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chandalone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
chandalone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
22263-55-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
22263-55-4
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-7-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,2-dimethylpyrano[3,2-g]chromen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-7-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,2-dimethylpyrano[3,2-g]chromen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:230421
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:230421
Role
alias
Source
HERB_v2
Preferred
No
Name
Chandalon
Role
alias
Source
HERB_v2
Preferred
No
Name
Chandalon
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12050204
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12050204
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
22263-55-45-hydroxy-7-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,2-dimethylpyrano[3,2-g]chromen-6-oneCHEBI:230421ChandalonLMPK12050204
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020221
Npass
NPC162952
Tcmid
3475
Pub Chem
12302850
Tcmbank
TCMBANKIN036969
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H24O5/c1-14(2)5-6-16-11-15(7-8-19(16)26)18-13-29-21-12-20-17(9-10-25(3,4)30-20)23(27)22(21)24(18)28/h5,7-13,26-27H,6H2,1-4H3
Mol Wt
404.4620000000002
Smiles
CC(=CCC1=C(C=CC(=C1)C2=COC3=CC4=C(C=CC(O4)(C)C)C(=C3C2=O)O)O)C
Mol Log P
5.564100000000005
In Ch Ikey
MSKODIWLGXEVTN-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/03475.mol2
Reference
1521, 3810, 5319
Num Hdonors
2
Drug Likeness
0.558
Num Hacceptors
5
Isomeric Smiles
CC(=CCC1=C(C=CC(=C1)C2=COC3=CC4=C(C=CC(O4)(C)C)C(=C3C2=O)O)O)C
Canonical Smiles
CC(=CCC1=C(C=CC(=C1)C2=COC3=CC4=C(C=CC(O4)(C)C)C(=C3C2=O)O)O)C
Herb Alias Names
5-hydroxy-7-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,2-dimethylpyrano[3,2-g]chromen-6-oneChandalon5-hydroxy-7-(4-hydroxy-3-(3-methylbut-2-enyl)phenyl)-2,2-dimethylpyrano(3,2-g)chromen-6-oneCHEBI:230421LMPK1205020422263-55-4
Molecular Weight
404.5 g/mol
Molecular Formula
C25H24O5
Molecular Formula
C25H24O5
Num Rotatable Bonds
3