Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13386
- Core Entity Id
- 18048
- Source Entity Count
- 1
- Preferred Name
- Caffeoyl
- Name En
- Pubchem Id
- 45266599
- Smiles Canonical
- CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)C=CC4=CC(=C(C=C4)O)O)O
- Molecular Formula
- C30H38N7O19P3S-4
- Molecular Weight
- 925.6530
- Inchikey
- QHRGJMIMHCLHRG-ZSELIEHESA-J
- Inchi
- InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/b6-4+/t19-,23-,24-,25+,29-/m1/s1
- Isomeric Smiles
- CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C=C4)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.7387
- Num H Donors
- 7
- Num H Acceptors
- 25
- Num Rotatable Bonds
- 21
- Drug Likeness
- 0.0250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caffeoyl
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Caffeoyl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caffeoyl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Caffeoyl
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
caffeoyl
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-3,4-dihydroxycinnamoyl-CoA(4-)
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-3,4-dihydroxycinnamoyl-CoA(4-)
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-caffeoyl-CoA
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-caffeoyl-CoA
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-caffeoyl-CoA(4-)
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-caffeoyl-CoA(4-)
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-caffeoyl-coenzyme A(4-)
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-caffeoyl-coenzyme A(4-)
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:57372
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:57372
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:87136
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:87136
Role
alias
Source
HERB_v2
Preferred
No
Name
caffeoyl-CoA(4-)
Role
alias
Source
HERB_v2
Preferred
No
Name
caffeoyl-CoA(4-)
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-3,4-dihydroxycinnamoyl-CoA(4-)
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-3,4-dihydroxycinnamoyl-CoA(4-)
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-caffeoyl-CoA(4-)
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-caffeoyl-CoA(4-)
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-caffeoyl-coenzyme A(4-)
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-caffeoyl-coenzyme A(4-)
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-3,4-dihydroxycinnamoyl-CoA(4-)(E)-caffeoyl-CoA(E)-caffeoyl-CoA(4-)(E)-caffeoyl-coenzyme A(4-)CHEBI:57372CHEBI:87136caffeoyl-CoA(4-)trans-3,4-dihydroxycinnamoyl-CoA(4-)trans-caffeoyl-CoA(4-)trans-caffeoyl-coenzyme A(4-)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019308
Npass
NPC169347
Tcmid
33098
Sym Map
SMIT22775
Pub Chem
45266599
Tcmbank
TCMBANKIN035473
Itcmdb Generated
ITX-INGREDIENT-F3E8A5E8DB8F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/p-4/b6-4+/t19-,23-,24-,25+,29-/m1/s1
Mol Wt
925.653
Smiles
CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)C=CC4=CC(=C(C=C4)O)O)O
Mol Log P
-2.73869999999999
Version
v2
In Ch Ikey
QHRGJMIMHCLHRG-ZSELIEHESA-J
Suppress
0
Num Hdonors
7
Drug Likeness
0.025
Num Hacceptors
25
Isomeric Smiles
CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C=C4)O)O)O
Canonical Smiles
CC(C)(COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])C(C(=O)NCCC(=O)NCCSC(=O)C=CC4=CC(=C(C=C4)O)O)O
Herb Alias Names
(E)-caffeoyl-CoAtrans-caffeoyl-CoA(4-)caffeoyl-CoA(4-)(E)-caffeoyl-CoA(4-)trans-caffeoyl-coenzyme A(4-)(E)-caffeoyl-coenzyme A(4-)CHEBI:57372CHEBI:87136(E)-3,4-dihydroxycinnamoyl-CoA(4-)trans-3,4-dihydroxycinnamoyl-CoA(4-)
Molecular Formula
C30H38N7O19P3S-4
Molecular Formula
C30H38N7O19P3S-4
Num Rotatable Bonds
21