Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16432
- Core Entity Id
- 21433
- Source Entity Count
- 1
- Preferred Name
- Dehydrochebulic acid trimethyl ester
- Name En
- Pubchem Id
- 6444297
- Smiles Canonical
- COC(=O)C=C(C1C(OC(=O)C2=CC(=C(C(=C12)O)O)O)C(=O)OC)C(=O)OC
- Molecular Formula
- C17H16O11
- Molecular Weight
- 396.3040
- Inchikey
- OEUIKZZDJWSHAW-JWMYWAIISA-N
- Inchi
- InChI=1S/C17H16O11/c1-25-9(19)5-7(15(22)26-2)11-10-6(4-8(18)12(20)13(10)21)16(23)28-14(11)17(24)27-3/h4-5,11,14,18,20-21H,1-3H3/b7-5-/t11-,14-/m0/s1
- Isomeric Smiles
- COC(=O)/C=C(/[C@@H]1[C@H](OC(=O)C2=CC(=C(C(=C12)O)O)O)C(=O)OC)\C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- -0.1286
- Num H Donors
- 3
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dehydrochebulic Acid Trimethyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dehydrochebulic acid trimethyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dehydrochebulic acid trimethyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dehydrochebulic acid trimethyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
154702-77-9
Role
alias
Source
HERB_v2
Preferred
No
Name
154702-77-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801306544
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801306544
Role
alias
Source
HERB_v2
Preferred
No
Name
Trimethyl-3,4-dihydrochebulate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trimethyl-3,4-dihydrochebulate
Role
alias
Source
HERB_v2
Preferred
No
Name
dimethyl (Z)-2-[(3S,4R)-5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-3,4-dihydroisochromen-4-yl]but-2-enedioate
Role
alias
Source
HERB_v2
Preferred
No
Name
dimethyl (Z)-2-[(3S,4R)-5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-3,4-dihydroisochromen-4-yl]but-2-enedioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
trimethyl ester dehydrochebulic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
154702-77-9DTXSID801306544Trimethyl-3,4-dihydrochebulatedimethyl (Z)-2-[(3S,4R)-5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-3,4-dihydroisochromen-4-yl]but-2-enedioatetrimethyl ester dehydrochebulic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022992HBIN047127
Npass
NPC82505
Tcmid
219403214339630
Sym Map
SMIT19524SMIT23381
Pub Chem
6444297
Tcmbank
TCMBANKIN004234TCMBANKIN061393
Itcmdb Generated
ITX-INGREDIENT-EF8F2863F58E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H16O11/c1-25-9(19)5-7(15(22)26-2)11-10-6(4-8(18)12(20)13(10)21)16(23)28-14(11)17(24)27-3/h4-5,11,14,18,20-21H,1-3H3/b7-5-/t11-,14-/m0/s1
Mol Wt
396.3040000000001
Smiles
COC(=O)C=C(C1C(OC(=O)C2=CC(=C(C(=C12)O)O)O)C(=O)OC)C(=O)OC
Mol Log P
-0.1286
Version
v2
In Ch Ikey
OEUIKZZDJWSHAW-JWMYWAIISA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.268
Num Hacceptors
11
Isomeric Smiles
COC(=O)/C=C(/[C@@H]1[C@H](OC(=O)C2=CC(=C(C(=C12)O)O)O)C(=O)OC)\C(=O)OC
Canonical Smiles
COC(=O)C=C(C1C(OC(=O)C2=CC(=C(C(=C12)O)O)O)C(=O)OC)C(=O)OC
Herb Alias Names
154702-77-9dimethyl (Z)-2-[(3S,4R)-5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-3,4-dihydroisochromen-4-yl]but-2-enedioateTrimethyl-3,4-dihydrochebulateDTXSID801306544
Molecular Weight
396.3 g/mol
Molecular Formula
C17H16O11
Molecular Formula
C17H16O11
Num Rotatable Bonds
4