Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25317
- Core Entity Id
- 31333
- Source Entity Count
- 1
- Preferred Name
- Macarangin
- Name En
- Pubchem Id
- 10047854
- Smiles Canonical
- CC(=CCCC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)C)C
- Molecular Formula
- C25H26O6
- Molecular Weight
- 422.4770
- Inchikey
- MBIJQAHZUBUPNM-VIZOYTHASA-N
- Inchi
- InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-12-18-19(27)13-20-21(22(18)28)23(29)24(30)25(31-20)16-8-10-17(26)11-9-16/h5,7-11,13,26-28,30H,4,6,12H2,1-3H3/b15-7+
- Isomeric Smiles
- CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.5176
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Macarangin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Macarangin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Macarangin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Macarangin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
macarangin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50339155
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50339155
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:70022
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:70022
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL478764
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL478764
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL21065396
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL21065396
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one6-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-oneBDBM50339155CHEBI:70022CHEMBL478764SCHEMBL21065396
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034084
Npass
NPC212932
Tcmid
32321
Sym Map
SMIT25227
Pub Chem
10047854
Tcmbank
TCMBANKIN019789
Itcmdb Generated
ITX-INGREDIENT-DA9CFD926A8C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C25H26O6/c1-14(2)5-4-6-15(3)7-12-18-19(27)13-20-21(22(18)28)23(29)24(30)25(31-20)16-8-10-17(26)11-9-16/h5,7-11,13,26-28,30H,4,6,12H2,1-3H3/b15-7+
Mol Wt
422.4770000000001
Smiles
CC(=CCCC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)C)C
Mol Log P
5.517600000000007
Version
v2
In Ch Ikey
MBIJQAHZUBUPNM-VIZOYTHASA-N
Suppress
0
Num Hdonors
4
Drug Likeness
0.389
Num Hacceptors
6
Isomeric Smiles
CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)/C)C
Canonical Smiles
CC(=CCCC(=CCC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)C)C
Herb Alias Names
CHEBI:70022CHEMBL4787646-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one6-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one6-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one6-((2E)-3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one6-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-oneSCHEMBL21065396BDBM50339155
Molecular Weight
422.5 g/mol
Molecular Formula
C25H26O6
Molecular Formula
C25H26O6
Num Rotatable Bonds
6