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
- 14479
- Core Entity Id
- 19259
- Source Entity Count
- 1
- Preferred Name
- Cimiracemate a
- Name En
- Pubchem Id
- 5315874
- Smiles Canonical
- COC1=C(C=C(C=C1)C=CC(=O)OCC(=O)CC2=CC(=C(C=C2)O)O)O
- Molecular Formula
- C19H18O7
- Molecular Weight
- 358.3460
- Inchikey
- BZBZUGSXRITWQR-QPJJXVBHSA-N
- Inchi
- InChI=1S/C19H18O7/c1-25-18-6-3-12(9-17(18)23)4-7-19(24)26-11-14(20)8-13-2-5-15(21)16(22)10-13/h2-7,9-10,21-23H,8,11H2,1H3/b7-4+
- Isomeric Smiles
- COC1=C(C=C(C=C1)/C=C/C(=O)OCC(=O)CC2=CC(=C(C=C2)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1802
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cimiracemate A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cimiracemate a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cimiracemate a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cimiracemate a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-3-(3,4-DIHYDROXYPHENYL)-2-OXOPROPYL 3-(3-HYDROXY-4-METHOXYPHENYL)ACRYLATE
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3-(3,4-DIHYDROXYPHENYL)-2-OXOPROPYL 3-(3-HYDROXY-4-METHOXYPHENYL)ACRYLATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)-, 3-(3,4-dihydroxyphenyl)-2-oxopropyl ester, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)-, 3-(3,4-dihydroxyphenyl)-2-oxopropyl ester, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Dihydroxyphenyl-2-oxopropyl isoferulate
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dihydroxyphenyl-2-oxopropyl isoferulate
Role
alias
Source
itcmdb_public
Preferred
No
Name
478294-16-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
478294-16-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Cimiciphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cimiciphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Compound NP-014313
Role
alias
Source
itcmdb_public
Preferred
No
Name
Compound NP-014313
Role
alias
Source
HERB_v2
Preferred
No
Name
P7969HTB05
Role
alias
Source
itcmdb_public
Preferred
No
Name
P7969HTB05
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-P7969HTB05
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-P7969HTB05
Role
alias
Source
itcmdb_public
Preferred
No
Name
[3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-3-(3,4-DIHYDROXYPHENYL)-2-OXOPROPYL 3-(3-HYDROXY-4-METHOXYPHENYL)ACRYLATE2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)-, 3-(3,4-dihydroxyphenyl)-2-oxopropyl ester, (2E)-3,4-Dihydroxyphenyl-2-oxopropyl isoferulate478294-16-5CimiciphenolCompound NP-014313P7969HTB05UNII-P7969HTB05[3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020601
Npass
NPC284409
Tcmid
3662
Pub Chem
5315874
Tcmbank
TCMBANKIN038491
Etcm Ingredient
Cimiracemate A
Itcmdb Generated
ITX-INGREDIENT-4A8BDCACF47B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H18O7/c1-25-18-6-3-12(9-17(18)23)4-7-19(24)26-11-14(20)8-13-2-5-15(21)16(22)10-13/h2-7,9-10,21-23H,8,11H2,1H3/b7-4+
Mol Wt
358.346
Smiles
COC1=C(C=C(C=C1)C=CC(=O)OCC(=O)CC2=CC(=C(C=C2)O)O)O
Mol Log P
2.180200000000001
In Ch Ikey
BZBZUGSXRITWQR-QPJJXVBHSA-N
Mol2 Path
/TCM_database/2007_3d_all/03662.mol2
Reference
1924
Num Hdonors
3
Drug Likeness
0.395
Num Hacceptors
7
Isomeric Smiles
COC1=C(C=C(C=C1)/C=C/C(=O)OCC(=O)CC2=CC(=C(C=C2)O)O)O
Canonical Smiles
COC1=C(C=C(C=C1)C=CC(=O)OCC(=O)CC2=CC(=C(C=C2)O)O)O
Herb Alias Names
Cimiciphenol478294-16-5UNII-P7969HTB05P7969HTB053,4-Dihydroxyphenyl-2-oxopropyl isoferulate2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)-, 3-(3,4-dihydroxyphenyl)-2-oxopropyl ester, (2E)-[3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate(E)-3-(3,4-DIHYDROXYPHENYL)-2-OXOPROPYL 3-(3-HYDROXY-4-METHOXYPHENYL)ACRYLATECompound NP-014313
Molecular Weight
358.110
Molecular Weight
358.3 g/mol
Molecular Formula
C19H18O7
Molecular Formula
C19H18O7
Molecular Formula
C19H18O7
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.025
Quantitative Estimate Of Drug Likeness（Qed）
0.395