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
- 11584
- Core Entity Id
- 16043
- Source Entity Count
- 1
- Preferred Name
- Asarumin c
- Name En
- Pubchem Id
- 6439256
- Smiles Canonical
- CC(C)C(C(=O)OC)OC(=O)C=CC1=CC=CC=C1
- Molecular Formula
- C15H18O4
- Molecular Weight
- 262.3050
- Inchikey
- NCJSZYDXLJIVHG-ATWMFIQVSA-N
- Inchi
- InChI=1S/C15H18O4/c1-11(2)14(15(17)18-3)19-13(16)10-9-12-7-5-4-6-8-12/h4-11,14H,1-3H3/b10-9+/t14-/m1/s1
- Isomeric Smiles
- CC(C)[C@H](C(=O)OC)OC(=O)/C=C/C1=CC=CC=C1
- Cas Id
- Ob Score
- Mol Logp
- 2.4406
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asarumin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Asarumin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Asarumin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
asarumin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
126518-77-2
Role
alias
Source
HERB_v2
Preferred
No
Name
126518-77-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 3-methyl-2-((1-oxo-3-phenyl-2-propenyl)oxy)-, methyl ester, (R-(E))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 3-methyl-2-((1-oxo-3-phenyl-2-propenyl)oxy)-, methyl ester, (R-(E))-
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 2-cinnamoyloxyisopentanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 2-cinnamoyloxyisopentanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (2R)-3-methyl-2-[(E)-3-phenylprop-2-enoyl]oxybutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (2R)-3-methyl-2-[(E)-3-phenylprop-2-enoyl]oxybutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl-2-r-trans-cinnamoyloxyisopentanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl-2-r-trans-cinnamoyloxyisopentanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-3-methylbutanoic acid,9ci; (r)-form,o-cinnamoyl,me ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
126518-77-2Butanoic acid, 3-methyl-2-((1-oxo-3-phenyl-2-propenyl)oxy)-, methyl ester, (R-(E))-Methyl 2-cinnamoyloxyisopentanoatemethyl (2R)-3-methyl-2-[(E)-3-phenylprop-2-enoyl]oxybutanoatemethyl-2-r-trans-cinnamoyloxyisopentanoate2-hydroxy-3-methylbutanoic acid,9ci; (r)-form,o-cinnamoyl,me ester
Cross References
Trusted external identifiers retained for this final record.
Cas
126518-77-2
Herb
HBIN017033HBIN005749
Npass
NPC220710
Tcmid
1838
Tcm Id
11835165288616
Pub Chem
6439256
Tcmbank
TCMBANKIN023287TCMBANKIN010387
Etcm Ingredient
Asarumin C
Itcmdb Generated
ITX-INGREDIENT-18025E401469
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H18O4/c1-11(2)14(15(17)18-3)19-13(16)10-9-12-7-5-4-6-8-12/h4-11,14H,1-3H3/b10-9+/t14-/m1/s1
Mol Wt
262.305
Smiles
CC(C)C(C(=O)OC)OC(=O)C=CC1=CC=CC=C1
Mol Log P
2.440600000000001
In Ch Ikey
NCJSZYDXLJIVHG-ATWMFIQVSA-N
Num Hdonors
0
Drug Likeness
0.604
Num Hacceptors
4
Isomeric Smiles
CC(C)[C@H](C(=O)OC)OC(=O)/C=C/C1=CC=CC=C1
Canonical Smiles
CC(C)C(C(=O)OC)OC(=O)C=CC1=CC=CC=C1
Herb Alias Names
126518-77-2Methyl 2-cinnamoyloxyisopentanoateButanoic acid, 3-methyl-2-((1-oxo-3-phenyl-2-propenyl)oxy)-, methyl ester, (R-(E))-methyl (2R)-3-methyl-2-[(E)-3-phenylprop-2-enoyl]oxybutanoatemethyl-2-r-trans-cinnamoyloxyisopentanoate
Molecular Weight
262.120
Molecular Weight
262.3 g/mol
Molecular Formula
C15H18O4
Molecular Formula
C15H18O4
Molecular Formula
C15H18O4
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.604