ITCMDBv1
IngredientID 9857

Agrimonine

C82H54O52

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 9Ingredient: 1Reference: 1Target: 6Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9857
Core Entity Id
14124
Source Entity Count
1
Preferred Name
Agrimonine
Name En
Pubchem Id
16129621
Smiles Canonical
C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)OC6C7C(C8C(O6)COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
Molecular Formula
C82H54O52
Molecular Weight
1871.2820
Inchikey
BZAFROBDXRJYTQ-JVEQELPQSA-N
Inchi
InChI=1S/C82H54O52/c83-24-1-14(71(112)133-81-69-67(129-76(117)19-7-29(88)50(98)59(107)41(19)43-21(78(119)131-69)9-31(90)52(100)61(43)109)65-35(125-81)12-122-72(113)15-3-25(84)46(94)55(103)37(15)39-17(74(115)127-65)5-27(86)48(96)57(39)105)2-34(45(24)93)124-64-23(11-33(92)54(102)63(64)111)80(121)134-82-70-68(130-77(118)20-8-30(89)51(99)60(108)42(20)44-22(79(120)132-70)10-32(91)53(101)62(44)110)66-36(126-82)13-123-73(114)16-4-26(85)47(95)56(104)38(16)40-18(75(116)128-66)6-28(87)49(97)58(40)106/h1-11,35-36,65-70,81-111H,12-13H2/t35-,36-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1
Isomeric Smiles
C1[C@@H]2[C@H]([C@H]3[C@H]([C@H](O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)O[C@@H]6[C@H]7[C@H]([C@H]8[C@H](O6)COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
Cas Id
Ob Score
19.3750
Mol Logp
3.6939
Num H Donors
29
Num H Acceptors
52
Num Rotatable Bonds
6
Drug Likeness
0.0640
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Agrimoniin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Agrimoniin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Agrimoniin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Agrimoniin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Agrimoniin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Agrimonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Agrimonine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Agrimonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
agrimonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
agrimonniin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
蛇含委陵菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHE HAN WEI LING CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Klein Cinquefoil
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
82203-01-8
Role
alias
Source
HERB_v2
Preferred
No
Name
82203-01-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Agrimoniin
Role
alias
Source
HERB_v2
Preferred
No
Name
Agrimoniin
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10210
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10210
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:581177
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:581177
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL524674
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL524674
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0214058
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0214058
Role
alias
Source
HERB_v2
Preferred
No
Name
D85140
Role
alias
Source
itcmdb_public
Preferred
No
Name
D85140
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N9931
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9931
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105176
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27105176
Role
alias
Source
HERB_v2
Preferred
No
Name
agrimoniin
Role
alias
Source
TCMBank
Preferred
No
Name
agrimonin
Role
alias
Source
TCMBank
Preferred
No
Name
agrimonine
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-D-Glucopyranose, cyclic 2,3:4,6-bis(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(2-(5-(((2,3:4,6-bis-O-((4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)dicarbonyl)-alpha-D-glucopyranosyl)oxy)carbonyl)-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate), stereoisomer
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-D-Glucopyranose, cyclic 2,3:4,6-bis(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(2-(5-(((2,3:4,6-bis-O-((4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)dicarbonyl)-alpha-D-glucopyranosyl)oxy)carbonyl)-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate), stereoisomer
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Agrimoniinagrimonniin蛇含委陵菜SHE HAN WEI LING CAIKlein Cinquefoil82203-01-8C10210CHEBI:581177CHEMBL524674CS-0214058D85140HY-N9931Q27105176agrimoninalpha-D-Glucopyranose, cyclic 2,3:4,6-bis(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(2-(5-(((2,3:4,6-bis-O-((4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)dicarbonyl)-alpha-D-glucopyranosyl)oxy)carbonyl)-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate), stereoisomer

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN014896HBIN014897HBIN014901HBIN014902
Npass
NPC194206NPC40078
Tcmid
236372382625144759
Tcmsp
MOL006178MOL006341
Sym Map
SMIT00244SMIT07835SMIT18785
Tcm Id
11829143431723917240209872408124085711171127113
Pub Chem
16129621
Tcmbank
TCMBANKIN000021TCMBANKIN055014TCMBANKIN058563
Etcm Ingredient
Agrimoniinagrimonine
Itcmdb Generated
ITX-INGREDIENT-0332FF3DB74FITX-INGREDIENT-6E83ED71A30EITX-INGREDIENT-7BC283E329BDITX-INGREDIENT-BE17A8357395

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C82H54O52/c83-24-1-14(71(112)133-81-69-67(129-76(117)19-7-29(88)50(98)59(107)41(19)43-21(78(119)131-69)9-31(90)52(100)61(43)109)65-35(125-81)12-122-72(113)15-3-25(84)46(94)55(103)37(15)39-17(74(115)127-65)5-27(86)48(96)57(39)105)2-34(45(24)93)124-64-23(11-33(92)54(102)63(64)111)80(121)134-82-70-68(130-77(118)20-8-30(89)51(99)60(108)42(20)44-22(79(120)132-70)10-32(91)53(101)62(44)110)66-36(126-82)13-123-73(114)16-4-26(85)47(95)56(104)38(16)40-18(75(116)128-66)6-28(87)49(97)58(40)106/h1-11,35-36,65-70,81-111H,12-13H2/t35-,36-,65-,66-,67+,68+,69-,70-,81-,82-/m1/s1
Mol Wt
1871.282000000001
Smiles
C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)OC6C7C(C8C(O6)COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)Oc1(O[H])c(O[H])c(O[H])c([H])c(C(=O)OC([H])([H])[C@@]([H])(O[C@]([H])(OC(c2c([H])c(O[H])c(O[H])c(O[H])c2Oc3c([H])c(C(O[C@@]4([H])O[C@]([H])(C([H])([H])OC(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)=O)[C@]7([H])[C@]([H])(OC(=O)c(c([H])c(O[H])c(O[H])c8O[H])c8c(c(O[H])c(O[H])c(O[H])c9[H])c9C(=O)O%10)[C@]4%10[H])=O)c([H])c(O[H])c3O[H])=O)[C@]([H])(OC(c%11c(c%12c(c([H])c(O[H]) c(O[H])c%12O[H])C(=O)O%13)c(O[H])c(O[H])c(O[H])c%11[H])=O)[C@@]%13%14[H])[C@@]%14([H])OC(=O)c(c([H])c(O[H])c(O[H])c%15O[H])c%15%16)c1%16
Mol Log P
3.693899999999995
Version
v1,v2
In Ch Ikey
BZAFROBDXRJYTQ-JVEQELPQSA-N
Ob Score
19.37519.3753697919.375377.2858965417.285897;19.375377.286
Suppress
0
Tcm Name
蛇含委陵菜
Tcm Name2
SHE HAN WEI LING CAI
Mol2 Path
/TCM_database/2003_3d_all/229.mol2
Reference
658
Num Hdonors
29
Tcm Name En
Klein Cinquefoil
Drug Likeness
0.064
Num Hacceptors
52
Isomeric Smiles
C1[C@@H]2[C@H]([C@H]3[C@H]([C@H](O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)O[C@@H]6[C@H]7[C@H]([C@H]8[C@H](O6)COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
Molecule Weight
1871.35338.24
Canonical Smiles
C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)OC6C7C(C8C(O6)COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O7)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
Herb Alias Names
82203-01-8CHEBI:581177CHEMBL524674C10210alpha-D-Glucopyranose, cyclic 2,3:4,6-bis(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(2-(5-(((2,3:4,6-bis-O-((4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)dicarbonyl)-alpha-D-glucopyranosyl)oxy)carbonyl)-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoate), stereoisomerHY-N9931CS-0214058D85140Q27105176
Molecular Weight
1870.160
Molecular Weight
1871.3 g/mol1871.35 g/mol
Molecular Formula
C82H54O52
Molecular Formula
C82H54O52
Molecular Formula
C82H54O52
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.0380.044
Quantitative Estimate Of Drug Likeness（Qed）
0.064