IngredientID 50221
[(1R)-1-(5,8-Dihydroxy-1,4-Dioxo-2-Naphthyl)-4-Methyl-Pent-3-Enyl] 2-Methylpropanoate
C20H22O6
Relationship Network
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Ingredient: 1Target: 12Links: 12
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 50221
- Core Entity Id
- 93232
- Source Entity Count
- 1
- Preferred Name
- [(1R)-1-(5,8-Dihydroxy-1,4-Dioxo-2-Naphthyl)-4-Methyl-Pent-3-Enyl] 2-Methylpropanoate
- Name En
- Pubchem Id
- 479500
- Smiles Canonical
- CC(C)C(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
- Molecular Formula
- C20H22O6
- Molecular Weight
- 358.4200
- Inchikey
- BVRYLTBIGIAADD-MRXNPFEDSA-N
- Inchi
- InChI=1S/C20H22O6/c1-10(2)5-8-16(26-20(25)11(3)4)12-9-15(23)17-13(21)6-7-14(22)18(17)19(12)24/h5-7,9,11,16,21-22H,8H2,1-4H3/t16-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- 6.4810
- Mol Logp
- 4.6000
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 101.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
[(1R)-1-(5,8-Dihydroxy-1,4-Dioxo-2-Naphthyl)-4-Methyl-Pent-3-Enyl] 2-Methylpropanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[(1R)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methyl-pent-3-enyl] 2-methylpropanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methylpropanoic acid [(1R)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methylpent-3-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
2-methylpropionic acid [(1R)-1-(5,8-dihydroxy-1,4-diketo-2-naphthyl)-4-methyl-pent-3-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-methylpropanoic acid [(1R)-1-(5,8-dihydroxy-1,4-dioxo-2-naphthyl)-4-methylpent-3-enyl] ester2-methylpropionic acid [(1R)-1-(5,8-dihydroxy-1,4-diketo-2-naphthyl)-4-methyl-pent-3-enyl] ester
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003011
Tcmbank
TCMBANKIN034049
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Version
v1,v2
Ob Score
6.480999686.481
Suppress
0
Molecule Weight
358.42
Molecular Weight
358.42