ITCMDBv1
IngredientID 38205

1,3,4,5-tetracaffeoylquinic acid

C43H36O18

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Relationship Network

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Herb: 1Ingredient: 1Target: 2Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38205
Core Entity Id
62703
Source Entity Count
1
Preferred Name
1,3,4,5-tetracaffeoylquinic acid
Name En
Pubchem Id
5281799
Smiles Canonical
C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O
Molecular Formula
C43H36O18
Molecular Weight
840.7430
Inchikey
VTHDRBWIVRFQKI-ACGCXUJOSA-N
Inchi
InChI=1S/C43H36O18/c44-27-9-1-23(17-31(27)48)5-13-37(52)58-35-21-43(42(56)57,61-40(55)16-8-26-4-12-30(47)34(51)20-26)22-36(59-38(53)14-6-24-2-10-28(45)32(49)18-24)41(35)60-39(54)15-7-25-3-11-29(46)33(50)19-25/h1-20,35-36,41,44-51H,21-22H2,(H,56,57)/b13-5+,14-6+,15-7+,16-8+/t35-,36-,41?,43?/m1/s1
Isomeric Smiles
C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)(OC(=O)/C=C/C5=CC(=C(C=C5)O)O)C(=O)O
Cas Id
Ob Score
Mol Logp
4.3806
Num H Donors
9
Num H Acceptors
17
Num Rotatable Bonds
13
Drug Likeness
0.0390
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
1,3,4,5-Tetracaffeoylquinic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,3,4,5-Tetracaffeoylquinic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,3,4,5-Tetracaffeoylquinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3,4,5-Tetracaffeoylquinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,3,4,5-tetracaffeoylquinic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3,4,5-tetracaffeoylquinic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
菊科
Role
TCM_name
Source
TCMBank
Preferred
No
Name
family Asteraceae spp. (Asteraceae)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(1S,3R,4S,5R)-1,3,4,5-tetrakis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3R,4S,5R)-1,3,4,5-tetrakis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,5R)-1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,5R)-1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
158364-86-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
158364-86-4
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_001710
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_001710
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:512
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:512
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80415193
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80415193
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000340
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000340
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00180220-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00180220-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27105306
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105306
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

菊科family Asteraceae spp. (Asteraceae)(1S,3R,4S,5R)-1,3,4,5-tetrakis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acid(3R,5R)-1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid158364-86-4ACon1_001710CHEBI:512DTXSID80415193MEGxp0_000340NCGC00180220-01Q27105306

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001020
Npass
NPC307821
Tcmid
32008
Sym Map
SMIT20103
Pub Chem
5281799
Tcmbank
TCMBANKIN037275
Etcm Ingredient
1,3,4,5-Tetracaffeoylquinic acid
Itcmdb Generated
ITX-INGREDIENT-38A927B8027EITX-INGREDIENT-A7CC5EAA501F

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C43H36O18/c44-27-9-1-23(17-31(27)48)5-13-37(52)58-35-21-43(42(56)57,61-40(55)16-8-26-4-12-30(47)34(51)20-26)22-36(59-38(53)14-6-24-2-10-28(45)32(49)18-24)41(35)60-39(54)15-7-25-3-11-29(46)33(50)19-25/h1-20,35-36,41,44-51H,21-22H2,(H,56,57)/b13-5+,14-6+,15-7+,16-8+/t35-,36-,41?,43?/m1/s1
Mol Wt
840.7430000000004
Mol Log P
4.380600000000007
Version
v2
In Ch Ikey
VTHDRBWIVRFQKI-ACGCXUJOSA-N
Suppress
0
Tcm Name
菊科
Tcm Name2
family Asteraceae spp. (Asteraceae)
Mol2 Path
/TCM_database/2007_3d_all/21034.mol2
Reference
658
Num Hdonors
9
Drug Likeness
0.039
Num Hacceptors
17
Isomeric Smiles
C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)(OC(=O)/C=C/C5=CC(=C(C=C5)O)O)C(=O)O
Canonical Smiles
C1C(C(C(CC1(C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O
Herb Alias Names
158364-86-4(3R,5R)-1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid(1S,3R,4S,5R)-1,3,4,5-tetrakis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acidCHEBI:512MEGxp0_000340ACon1_001710DTXSID80415193NCGC00180220-01Q27105306
Molecular Weight
840.190
Molecular Weight
840.7 g/mol
Molecular Formula
C43H36O18
Molecular Formula
C43H36O18
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.705
Quantitative Estimate Of Drug Likeness（Qed）
0.039