Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26189
- Core Entity Id
- 32300
- Source Entity Count
- 1
- Preferred Name
- Methyl cis-ferulate
- Name En
- Pubchem Id
- 10176654
- Smiles Canonical
- COC1=C(C=CC(=C1)C=CC(=O)OC)O
- Molecular Formula
- C11H12O4
- Molecular Weight
- 208.2130
- Inchikey
- AUJXJFHANFIVKH-XQRVVYSFSA-N
- Inchi
- InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4-
- Isomeric Smiles
- COC1=C(C=CC(=C1)/C=C\C(=O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 1.5870
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl cis-ferulate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl cis-ferulate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl cis-ferulate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
台湾芙蓉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI WAN FU RONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Hibiscus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(Z)-methyl ferulate
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-methyl ferulate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, methyl ester, (2Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, methyl ester, (2Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
34298-89-0
Role
alias
Source
HERB_v2
Preferred
No
Name
34298-89-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
B476T91J1F
Role
alias
Source
HERB_v2
Preferred
No
Name
B476T91J1F
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cinnamic acid, 4-hydroxy-3-methoxy-, methyl ester, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cinnamic acid, 4-hydroxy-3-methoxy-, methyl ester, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (Z)-ferulate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (Z)-ferulate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl ferulate, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl ferulate, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-B476T91J1F
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-B476T91J1F
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Ferulic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Ferulic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl ferulate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
22329-76-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
2309-07-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Ferulic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 3-(4-hydroxy-3-methoxyphenyl)acrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 4-hydroxy-3-methoxycinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Ferulic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-methylferulate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl trans-ferulate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
台湾黄檗
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI WAN HUANG BO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Corktree*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
ferulic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
methyl ferulate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
台湾芙蓉TAI WAN FU RONGTaiwan Hibiscus(Z)-methyl ferulate2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, methyl ester, (2Z)-34298-89-0B476T91J1FCinnamic acid, 4-hydroxy-3-methoxy-, methyl ester, (Z)-Methyl (Z)-ferulateMethyl ferulate, (Z)-UNII-B476T91J1Fcis-Ferulic acid methyl esterMethyl ferulate2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, methyl ester22329-76-62309-07-1Ferulic acid methyl estermethyl 3-(4-hydroxy-3-methoxyphenyl)acrylatemethyl 4-hydroxy-3-methoxycinnamatetrans-Ferulic acid methyl estertrans-methylferulateMethyl trans-ferulate台湾黄檗TAI WAN HUANG BOTaiwan Corktree*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035147HBIN035219HBIN026469HBIN035446
Npass
NPC107588NPC137537
Tcmid
144351443632381
Tcmsp
MOL006212
Sym Map
SMIT07867
Tcm Id
201402014120142
Pub Chem
101766545357283
Tcmbank
TCMBANKIN040972TCMBANKIN047737TCMBANKIN061578
Etcm Ingredient
Methyl trans-ferulate
Itcmdb Generated
ITX-INGREDIENT-24727B6ED0A9ITX-INGREDIENT-37E097B49DB1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H12O4/c1-14-10-7-8(3-5-9(10)12)4-6-11(13)15-2/h3-7,12H,1-2H3/b6-4-
Mol Wt
208.213
Smiles
COC1=C(C=CC(=C1)C=CC(=O)OC)O
Mol Log P
1.587
In Ch Ikey
AUJXJFHANFIVKH-XQRVVYSFSA-N
Tcm Name
台湾芙蓉
Tcm Name2
TAI WAN FU RONG
Mol2 Path
/TCM_database/2007_3d_all/14442.mol2
Reference
2529
Num Hdonors
1
Tcm Name En
Taiwan Hibiscus
Drug Likeness
0.605
Num Hacceptors
4
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C\C(=O)OC)O
Canonical Smiles
COC1=C(C=CC(=C1)C=CC(=O)OC)O
Herb Alias Names
Methyl (Z)-ferulatecis-Ferulic acid methyl esterMethyl ferulate, (Z)-34298-89-0UNII-B476T91J1FB476T91J1FCinnamic acid, 4-hydroxy-3-methoxy-, methyl ester, (Z)-2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, methyl ester, (2Z)-(Z)-methyl ferulate
Molecular Weight
208.070
Molecular Weight
208.21 g/mol
Molecular Formula
C11H12O4
Molecular Formula
C11H12O4
Molecular Formula
C11H12O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.318
Quantitative Estimate Of Drug Likeness（Qed）
0.605