ITCMDBv1
IngredientID 18823

Eugeniin

C41H30O26

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Herb: 12Ingredient: 1Target: 5Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18823
Core Entity Id
24101
Source Entity Count
1
Preferred Name
Eugeniin
Name En
Pubchem Id
151590
Smiles Canonical
c1([H])c(C(O[C@]2([H])[C@@]([H])(OC(c3c([H])c(O[H])c(O[H])c(O[H])c3[H])=O)[C@]([H])(OC(=O)c(c([H])c4O[H])c([H])c(O[H])c4O[H])O[C@]([H])(C([H])([H])OC(=O)c(c([H])c(O[H])c(O[H])c5O[H])c5c(c(O[H])c(O[H]) c(O[H])c6[H])c6C(=O)O7)[C@]27[H])=O)c([H])c(O[H])c(O[H])c1O[H]
Molecular Formula
C41H30O26
Molecular Weight
938.6650
Inchikey
JCGHAEBIBSEQAD-UUUCSUBKSA-N
Inchi
InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1
Isomeric Smiles
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
Cas Id
Ob Score
10.0614
Mol Logp
1.6665
Num H Donors
15
Num H Acceptors
26
Num Rotatable Bonds
6
Drug Likeness
0.0650
Polar Surface Area
444.0000
Molecular Volume
538.0000
Alogp
4.0000

Names

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

Name
Eugeniin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eugeniin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eugeniin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eugeniin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
eugeniin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
玫瑰花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MEI GUI HUA
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis((3,4,5-trihydroxybenzoyl)oxy)-9,14,17-trioxatetracyclo(17.4.0.02,7.010,15)tricosa-1(23),2,4,6,19,21-hexaen-11-yl) 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(11aR,13S,14R,15S,15aR)-2,3,4,5,6,7-hexahydroxy-9,17-dioxo-9,11,11a,13,14,15,15a,17-octahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecine-13,14,15-triyl tris(3,4,5-trihydroxybenzoate)
Role
alias
Source
HERB_v2
Preferred
No
Name
(11aR,13S,14R,15S,15aR)-2,3,4,5,6,7-hexahydroxy-9,17-dioxo-9,11,11a,13,14,15,15a,17-octahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecine-13,14,15-triyl tris(3,4,5-trihydroxybenzoate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3-trigalloyl-4,6-hexahydroxydiphenoyl beta-D-glucopyranose
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3-trigalloyl-4,6-hexahydroxydiphenoyl beta-D-glucopyranose
Role
alias
Source
HERB_v2
Preferred
No
Name
58970-75-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
58970-75-5
Role
alias
Source
HERB_v2
Preferred
No
Name
58970-75-5
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001321
Role
alias
Source
TCMBank
Preferred
No
Name
C10224
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4916
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4916
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL450745
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL450745
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cornustannin 2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cornustannin 2
Role
alias
Source
HERB_v2
Preferred
No
Name
Eugeniin
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001162
Role
alias
Source
TCMBank
Preferred
No
Name
Tellimagrandin II
Role
alias
Source
TCMBank
Preferred
No
Name
[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranose,cyclic4,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate)1,2,3-tris(3,4,5-trihydroxybenzoate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranose,cyclic4,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate)1,2,3-tris(3,4,5-trihydroxybenzoate)
Role
alias
Source
HERB_v2
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

玫瑰花MEI GUI HUA((10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis((3,4,5-trihydroxybenzoyl)oxy)-9,14,17-trioxatetracyclo(17.4.0.02,7.010,15)tricosa-1(23),2,4,6,19,21-hexaen-11-yl) 3,4,5-trihydroxybenzoate(11aR,13S,14R,15S,15aR)-2,3,4,5,6,7-hexahydroxy-9,17-dioxo-9,11,11a,13,14,15,15a,17-octahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecine-13,14,15-triyl tris(3,4,5-trihydroxybenzoate)1,2,3-trigalloyl-4,6-hexahydroxydiphenoyl beta-D-glucopyranose58970-75-5ACon1_001321C10224CHEBI:4916CHEMBL450745Cornustannin 2MEGxp0_001162Tellimagrandin II[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoatebeta-D-Glucopyranose,cyclic4,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate)1,2,3-tris(3,4,5-trihydroxybenzoate)5.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
58970-75-5
Herb
HBIN026064
Npass
NPC190204
Tcmid
7517
Tcmsp
MOL007019
Sym Map
SMIT01407SMIT08536
Tcm Id
12874128751600616216225914455
Pub Chem
151590442679
Tcmbank
TCMBANKIN049356
Etcm Ingredient
Eugeniin
Itcmdb Generated
ITX-INGREDIENT-E27DDB0EB9CB

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
4
In Ch I
InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1
Mol Wt
938.6650000000004
Smiles
c1([H])c(C(O[C@]2([H])[C@@]([H])(OC(c3c([H])c(O[H])c(O[H])c(O[H])c3[H])=O)[C@]([H])(OC(=O)c(c([H])c4O[H])c([H])c(O[H])c4O[H])O[C@]([H])(C([H])([H])OC(=O)c(c([H])c(O[H])c(O[H])c5O[H])c5c(c(O[H])c(O[H]) c(O[H])c6[H])c6C(=O)O7)[C@]27[H])=O)c([H])c(O[H])c(O[H])c1O[H]
37 Flag
37
C Count
41
Mol Log P
1.666500000000005
N Count
0
O Count
26
P Count
0
S Count
0
Version
v1v1,v2
In Ch Ikey
JCGHAEBIBSEQAD-UUUCSUBKSA-N
Ob Score
10.06143672
Suppress
01
Tcm Name
玫瑰花
Mol2 Path
/TCM_database/5.理气药(22-22)/玫瑰花/structure/eugeniin.mol2
Num Hdonors
15
Tcm Name En
MEI GUI HUA
Level1 Name
5.理气药(22-22)
Num H Donors
15
Drug Likeness
0.065
Num Hacceptors
26
Level1 Name En
qi-regulating medicinal
Isomeric Smiles
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
Molecule Weight
938.7
Num H Acceptors
26
Canonical Smiles
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
Herb Alias Names
Cornustannin 2CHEBI:4916CHEMBL4507451,2,3-trigalloyl-4,6-hexahydroxydiphenoyl beta-D-glucopyranose(11aR,13S,14R,15S,15aR)-2,3,4,5,6,7-hexahydroxy-9,17-dioxo-9,11,11a,13,14,15,15a,17-octahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecine-13,14,15-triyl tris(3,4,5-trihydroxybenzoate)[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate58970-75-5beta-D-Glucopyranose,cyclic4,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate)1,2,3-tris(3,4,5-trihydroxybenzoate)((10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis((3,4,5-trihydroxybenzoyl)oxy)-9,14,17-trioxatetracyclo(17.4.0.02,7.010,15)tricosa-1(23),2,4,6,19,21-hexaen-11-yl) 3,4,5-trihydroxybenzoate
Molecular Weight
938.100
Molecular Volume
538
Molecular Weight
939
Molecule Formula
C41H30O26
Molecular Formula
C41H30O26
Molecular Formula
C41H30O26
Molecular Formula
C41H30O26
Num Rotatable Bonds
6
Link Ingredient Id
1407.0
Num Rotatable Bonds
9
Molecular Polar Surface Area
444
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.065