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
- 27603
- Core Entity Id
- 33866
- Source Entity Count
- 1
- Preferred Name
- Nigrolineaisoflavone a
- Name En
- Pubchem Id
- 11402824
- Smiles Canonical
- C1COC(C1O)C2=COC3=CC(=CC(=C3C2=O)O)O
- Molecular Formula
- C13H12O6
- Molecular Weight
- 264.2330
- Inchikey
- QDTZHTJSNHSYDA-ISVAXAHUSA-N
- Inchi
- InChI=1S/C13H12O6/c14-6-3-9(16)11-10(4-6)19-5-7(12(11)17)13-8(15)1-2-18-13/h3-5,8,13-16H,1-2H2/t8-,13+/m0/s1
- Isomeric Smiles
- C1CO[C@@H]([C@H]1O)C2=COC3=CC(=CC(=C3C2=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.0265
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nigrolineaisoflavone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nigrolineaisoflavone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
nigrolineaisoflavone a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7-dihydroxy-3-((2R,3S)-3-hydroxyoxolan-2-yl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-3-[(2R,3S)-3-hydroxyoxolan-2-yl]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
643026-22-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
643026-22-6
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5,7-dihydroxy-3-((2R,3S)-3-hydroxyoxolan-2-yl)chromen-4-one5,7-dihydroxy-3-[(2R,3S)-3-hydroxyoxolan-2-yl]chromen-4-one643026-22-6
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036954
Npass
NPC153458
Tcmid
15563
Pub Chem
11402824
Tcmbank
TCMBANKIN044542
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H12O6/c14-6-3-9(16)11-10(4-6)19-5-7(12(11)17)13-8(15)1-2-18-13/h3-5,8,13-16H,1-2H2/t8-,13+/m0/s1
Mol Wt
264.2329999999999
Smiles
C1COC(C1O)C2=COC3=CC(=CC(=C3C2=O)O)O
Mol Log P
1.0265
In Ch Ikey
QDTZHTJSNHSYDA-ISVAXAHUSA-N
Mol2 Path
/TCM_database/2007_3d_all/15572.mol2
Reference
4735
Num Hdonors
3
Drug Likeness
0.711
Num Hacceptors
6
Isomeric Smiles
C1CO[C@@H]([C@H]1O)C2=COC3=CC(=CC(=C3C2=O)O)O
Canonical Smiles
C1COC(C1O)C2=COC3=CC(=CC(=C3C2=O)O)O
Herb Alias Names
5,7-dihydroxy-3-[(2R,3S)-3-hydroxyoxolan-2-yl]chromen-4-one5,7-dihydroxy-3-((2R,3S)-3-hydroxyoxolan-2-yl)chromen-4-one643026-22-6
Molecular Weight
264.23 g/mol
Molecular Formula
C13H12O6
Molecular Formula
C13H12O6
Num Rotatable Bonds
1