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
- 11582
- Core Entity Id
- 16041
- Source Entity Count
- 1
- Preferred Name
- Asarumin a
- Name En
- Pubchem Id
- 5492454
- Smiles Canonical
- CC(C)C(C(C)OC(=O)C1=CC=CC=C1)(C(=O)OC)O
- Molecular Formula
- C15H20O5
- Molecular Weight
- 280.3200
- Inchikey
- GKQJMUAJFMIWIU-NHYWBVRUSA-N
- Inchi
- InChI=1S/C15H20O5/c1-10(2)15(18,14(17)19-4)11(3)20-13(16)12-8-6-5-7-9-12/h5-11,18H,1-4H3/t11-,15-/m0/s1
- Isomeric Smiles
- C[C@@H]([C@@](C(C)C)(C(=O)OC)O)OC(=O)C1=CC=CC=C1
- Cas Id
- Ob Score
- Mol Logp
- 1.7920
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.8320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asarumin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Asarumin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Asarumin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
asarumin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((2S,3S)-3-hydroxy-3-methoxycarbonyl-4-methylpentan-2-yl) benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
126518-75-0
Role
alias
Source
HERB_v2
Preferred
No
Name
126518-75-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID5077694
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID5077694
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20155203
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20155203
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 3-benzoyloxy-2-hydroxy-2-isopropylbutyrate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 3-benzoyloxy-2-hydroxy-2-isopropylbutyrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3S)-3-hydroxy-3-methoxycarbonyl-4-methylpentan-2-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((2S,3S)-3-hydroxy-3-methoxycarbonyl-4-methylpentan-2-yl) benzoate126518-75-0DTXCID5077694DTXSID20155203Methyl 3-benzoyloxy-2-hydroxy-2-isopropylbutyrate[(2S,3S)-3-hydroxy-3-methoxycarbonyl-4-methylpentan-2-yl] benzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017031
Npass
NPC48465
Tcmid
1836
Tcm Id
1183316526
Pub Chem
5492454
Tcmbank
TCMBANKIN010837
Etcm Ingredient
Asarumin A
Itcmdb Generated
ITX-INGREDIENT-1E4380B805E8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H20O5/c1-10(2)15(18,14(17)19-4)11(3)20-13(16)12-8-6-5-7-9-12/h5-11,18H,1-4H3/t11-,15-/m0/s1
Mol Wt
280.32
Smiles
CC(C)C(C(C)OC(=O)C1=CC=CC=C1)(C(=O)OC)O
Mol Log P
1.792
In Ch Ikey
GKQJMUAJFMIWIU-NHYWBVRUSA-N
Num Hdonors
1
Drug Likeness
0.832
Num Hacceptors
5
Isomeric Smiles
C[C@@H]([C@@](C(C)C)(C(=O)OC)O)OC(=O)C1=CC=CC=C1
Canonical Smiles
CC(C)C(C(C)OC(=O)C1=CC=CC=C1)(C(=O)OC)O
Herb Alias Names
126518-75-0Methyl 3-benzoyloxy-2-hydroxy-2-isopropylbutyrateDTXSID20155203[(2S,3S)-3-hydroxy-3-methoxycarbonyl-4-methylpentan-2-yl] benzoate((2S,3S)-3-hydroxy-3-methoxycarbonyl-4-methylpentan-2-yl) benzoateDTXCID5077694
Molecular Weight
280.130
Molecular Weight
280.32 g/mol
Molecular Formula
C15H20O5
Molecular Formula
C15H20O5
Molecular Formula
C15H20O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.832