Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37376
- Core Entity Id
- 44752
- Source Entity Count
- 1
- Preferred Name
- Ψ-rhodomyrtoxin
- Name En
- Pubchem Id
- 4445621
- Smiles Canonical
- CC1=C(C2=C(C(=C1O)C(=O)CC(C)C)OC3=C2C(=C(C(=C3C(=O)CC(C)C)O)C)O)O
- Molecular Formula
- C24H28O7
- Molecular Weight
- 428.4810
- Inchikey
- DEUFHKWBUJBCRS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H28O7/c1-9(2)7-13(25)15-19(27)11(5)21(29)17-18-22(30)12(6)20(28)16(14(26)8-10(3)4)24(18)31-23(15)17/h9-10,27-30H,7-8H2,1-6H3
- Isomeric Smiles
- CC1=C(C2=C(C(=C1O)C(=O)CC(C)C)OC3=C2C(=C(C(=C3C(=O)CC(C)C)O)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.4828
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ψ-rhodomyrtoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ψ-rhodomyrtoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ψ-rhodomyrtoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methyl-1-[1,3,7,9-tetrahydroxy-2,8-dimethyl-6-(3-methyl-1-oxobutyl)-4-dibenzofuranyl]-1-butanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methyl-1-[1,3,7,9-tetrahydroxy-2,8-dimethyl-6-(3-methyl-1-oxobutyl)-4-dibenzofuranyl]-1-butanone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methyl-1-[1,3,7,9-tetrahydroxy-2,8-dimethyl-6-(3-methylbutanoyl)dibenzofuran-4-yl]butan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methyl-1-[1,3,7,9-tetrahydroxy-2,8-dimethyl-6-(3-methylbutanoyl)dibenzofuran-4-yl]butan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
KBio2_001947
Role
alias
Source
itcmdb_public
Preferred
No
Name
KBio2_001947
Role
alias
Source
HERB_v2
Preferred
No
Name
RHODOMYRTOXIN
Role
alias
Source
HERB_v2
Preferred
No
Name
RHODOMYRTOXIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
SpecPlus_000525
Role
alias
Source
itcmdb_public
Preferred
No
Name
SpecPlus_000525
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum2_001629
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum2_001629
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum3_001613
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum3_001613
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum4_001884
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum4_001884
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum5_000508
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum5_000508
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_001467
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_001467
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-methyl-1-[1,3,7,9-tetrahydroxy-2,8-dimethyl-6-(3-methyl-1-oxobutyl)-4-dibenzofuranyl]-1-butanone3-methyl-1-[1,3,7,9-tetrahydroxy-2,8-dimethyl-6-(3-methylbutanoyl)dibenzofuran-4-yl]butan-1-oneKBio2_001947RHODOMYRTOXINSpecPlus_000525Spectrum2_001629Spectrum3_001613Spectrum4_001884Spectrum5_000508Spectrum_001467
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN049248
Tcmid
18799
Pub Chem
4445621
Tcmbank
TCMBANKIN048045
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H28O7/c1-9(2)7-13(25)15-19(27)11(5)21(29)17-18-22(30)12(6)20(28)16(14(26)8-10(3)4)24(18)31-23(15)17/h9-10,27-30H,7-8H2,1-6H3
Mol Wt
428.4810000000002
Smiles
CC1=C(C2=C(C(=C1O)C(=O)CC(C)C)OC3=C2C(=C(C(=C3C(=O)CC(C)C)O)C)O)O
Mol Log P
5.482840000000007
In Ch Ikey
DEUFHKWBUJBCRS-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/18814.mol2
Reference
658
Num Hdonors
4
Drug Likeness
0.383
Num Hacceptors
7
Isomeric Smiles
CC1=C(C2=C(C(=C1O)C(=O)CC(C)C)OC3=C2C(=C(C(=C3C(=O)CC(C)C)O)C)O)O
Canonical Smiles
CC1=C(C2=C(C(=C1O)C(=O)CC(C)C)OC3=C2C(=C(C(=C3C(=O)CC(C)C)O)C)O)O
Herb Alias Names
RHODOMYRTOXIN3-methyl-1-[1,3,7,9-tetrahydroxy-2,8-dimethyl-6-(3-methyl-1-oxobutyl)-4-dibenzofuranyl]-1-butanone3-methyl-1-[1,3,7,9-tetrahydroxy-2,8-dimethyl-6-(3-methylbutanoyl)dibenzofuran-4-yl]butan-1-oneKBio2_001947Spectrum_001467SpecPlus_000525Spectrum2_001629Spectrum3_001613Spectrum4_001884Spectrum5_000508
Molecular Formula
C24H28O7
Molecular Formula
C24H28O7
Num Rotatable Bonds
6