Relationship Network
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18701
- Core Entity Id
- 23965
- Source Entity Count
- 1
- Preferred Name
- Ethyl chlorogenate
- Name En
- Pubchem Id
- 11326520
- Smiles Canonical
- CCOC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O
- Molecular Formula
- C18H22O9
- Molecular Weight
- 382.3650
- Inchikey
- LEUHYTKFUDEERH-JKFBRHHXSA-N
- Inchi
- InChI=1S/C18H22O9/c1-2-26-17(24)18(25)8-13(21)16(23)14(9-18)27-15(22)6-4-10-3-5-11(19)12(20)7-10/h3-7,13-14,16,19-21,23,25H,2,8-9H2,1H3/b6-4+/t13-,14-,16-,18+/m1/s1
- Isomeric Smiles
- CCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.1674
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ethyl chlorogenate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethyl chlorogenate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ethyl chlorogenate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ethyl chlorogenate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
37123-66-3
Role
alias
Source
HERB_v2
Preferred
No
Name
37123-66-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
425408-42-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
425408-42-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762968
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762968
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50478839
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50478839
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL482232
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL482232
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl chlorogenic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl chlorogenic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl (1S,3R,4R,5R)-3-((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl chlorogenate; chlorogenic acid ethyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
37123-66-3425408-42-0AKOS040762968BDBM50478839CHEMBL482232Ethyl chlorogenic acidethyl (1S,3R,4R,5R)-3-((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylateethyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylateethyl chlorogenate; chlorogenic acid ethyl ester
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025901HBIN020364
Npass
NPC205751
Tcmid
376447424
Pub Chem
11326520
Tcmbank
TCMBANKIN014147TCMBANKIN061252
Etcm Ingredient
Ethyl chlorogenate
Itcmdb Generated
ITX-INGREDIENT-6B5133B5B9FA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H22O9/c1-2-26-17(24)18(25)8-13(21)16(23)14(9-18)27-15(22)6-4-10-3-5-11(19)12(20)7-10/h3-7,13-14,16,19-21,23,25H,2,8-9H2,1H3/b6-4+/t13-,14-,16-,18+/m1/s1
Mol Wt
382.3650000000001
Smiles
CCOC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O
Mol Log P
-0.1674
In Ch Ikey
LEUHYTKFUDEERH-JKFBRHHXSA-N
Num Hdonors
5
Drug Likeness
0.265
Num Hacceptors
9
Isomeric Smiles
CCOC(=O)[C@@]1(C[C@H]([C@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O
Canonical Smiles
CCOC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)O
Herb Alias Names
425408-42-0ethyl (1S,3R,4R,5R)-3-((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy-1,4,5-trihydroxycyclohexane-1-carboxylateethyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylateEthyl chlorogenic acidCHEMBL482232BDBM50478839AKOS04076296837123-66-3
Molecular Weight
382.130
Molecular Weight
382.4 g/mol
Molecular Formula
C18H22O9
Molecular Formula
C18H22O9
Molecular Formula
C18H22O9
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.054
Quantitative Estimate Of Drug Likeness（Qed）
0.265