ITCMDBv1
IngredientID 13304

C10230

C41H28O27

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Relationship Network

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

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Herb: 12Ingredient: 1Reference: 3Target: 7Links: 22
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13304
Core Entity Id
17956
Source Entity Count
1
Preferred Name
C10230
Name En
Pubchem Id
115063
Smiles Canonical
C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
Molecular Formula
C41H28O27
Molecular Weight
952.6480
Inchikey
JQQBXPCJFAKSPG-SVYIMCMUSA-N
Inchi
InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30-,32+,33-,39+,41+/m1/s1
Isomeric Smiles
C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
Cas Id
60976-49-0
Ob Score
3.0137
Mol Logp
-1.1015
Num H Donors
14
Num H Acceptors
27
Num Rotatable Bonds
2
Drug Likeness
0.0490
Polar Surface Area
450.0000
Molecular Volume
522.0000
Alogp
1.0000

Names

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

Name
C10230
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Geraniin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
C10230
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
C10230
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
C10230
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
C10230
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
C10230
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Geraniin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Geraniin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Geraniin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Geraniin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
庵摩勒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
老鹳草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AN MO LE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
野老鹳草 Geranium carolinianum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Emblic Leafflower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Herba Geranii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-UNDECAHYDROXY-2,5,10,23,31-PENTAOXO-6,9,24,27,30,40-HEXAOXAOCTACYCLO[34.3.1.0?,(3)?.0?,(2)?.0?,(2)?.0(1)(1),(1)?.0(1)?,(2)(2).0(3)(2),(3)?]TETRACONTA-3,11(16),12,14,17(22),18,20,32,34,36-DECAEN-28-YL 3,4,5-TRIHYDROXYBENZOATE
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-UNDECAHYDROXY-2,5,10,23,31-PENTAOXO-6,9,24,27,30,40-HEXAOXAOCTACYCLO[34.3.1.0?,(3)?.0?,(2)?.0?,(2)?.0(1)(1),(1)?.0(1)?,(2)(2).0(3)(2),(3)?]TETRACONTA-3,11(16),12,14,17(22),18,20,32,34,36-DECAEN-28-YL 3,4,5-TRIHYDROXYBENZOATE
Role
alias
Source
TCMBank
Preferred
No
Name
(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-UNDECAHYDROXY-2,5,10,23,31-PENTAOXO-6,9,24,27,30,40-HEXAOXAOCTACYCLO[34.3.1.0?,(3)?.0?,(2)?.0?,(2)?.0(1)(1),(1)?.0(1)?,(2)(2).0(3)(2),(3)?]TETRACONTA-3,11(16),12,14,17,19,21,32(37),33,35-DECAEN-28-YL 3,4,5-TRIHYDROXYBENZOATE
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-UNDECAHYDROXY-2,5,10,23,31-PENTAOXO-6,9,24,27,30,40-HEXAOXAOCTACYCLO[34.3.1.0?,(3)?.0?,(2)?.0?,(2)?.0(1)(1),(1)?.0(1)?,(2)(2).0(3)(2),(3)?]TETRACONTA-3,11(16),12,14,17,19,21,32(37),33,35-DECAEN-28-YL 3,4,5-TRIHYDROXYBENZOATE
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-D-Glucopyranose, cyclic 2.fwdarw.7:4.fwdarw.5-(3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereo
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-D-Glucopyranose, cyclic 2.fwdarw.7:4.fwdarw.5-(3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate)cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereoisomer
Role
alias
Source
SymMap_v2
Preferred
No
Name
.beta.-D-Glucopyranose, cyclic 2.fwdarw.7:4.fwdarw.5-(3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate)cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereoisomer
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-2802
Role
alias
Source
SymMap_v2
Preferred
No
Name
4CN-2802
Role
alias
Source
TCMBank
Preferred
No
Name
60976-49-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
60976-49-0
Role
alias
Source
HERB_v2
Preferred
No
Name
60976-49-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
60976-49-0
Role
alias
Source
TCMBank
Preferred
No
Name
AC-8425
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-8425
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-8425
Role
alias
Source
TCMBank
Preferred
No
Name
AC-8425
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1MHDT3
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1MHDT3
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-048857
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015965424
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015965424
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015965424
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS015965424
Role
alias
Source
SymMap_v2
Preferred
No
Name
BC216245
Role
alias
Source
TCMBank
Preferred
No
Name
BC216245
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM50242278
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM50242278
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50242278
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50242278
Role
alias
Source
HERB_v2
Preferred
No
Name
BG01794303
Role
alias
Source
TCMBank
Preferred
No
Name
BG01794303
Role
alias
Source
SymMap_v2
Preferred
No
Name
C10230
Role
alias
Source
SymMap_v2
Preferred
No
Name
C10230
Role
alias
Source
HERB_v2
Preferred
No
Name
C10230
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10230
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5328
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5328
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:5328
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5328
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL506069
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL506069
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL506069
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL506069
Role
alias
Source
SymMap_v2
Preferred
No
Name
D0C6QS
Role
alias
Source
SymMap_v2
Preferred
No
Name
D0C6QS
Role
alias
Source
TCMBank
Preferred
No
Name
Geraniiin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Geraniiin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Geraniiin
Role
alias
Source
HERB_v2
Preferred
No
Name
Geraniiin
Role
alias
Source
TCMBank
Preferred
No
Name
Geraniin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Geraniin
Role
alias
Source
HERB_v2
Preferred
No
Name
Geraniin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Geraniin
Role
alias
Source
TCMBank
Preferred
No
Name
JQQBXPCJFAKSPG-SVYIMCMUSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
JQQBXPCJFAKSPG-SVYIMCMUSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
JQQBXPCJFAKSPG-SVYIMCMUSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
JQQBXPCJFAKSPG-SVYIMCMUSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
Q-100702
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100702
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST24046002
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST24046002
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC169289506
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC169289506
Role
alias
Source
SymMap_v2
Preferred
No
Name
[undecahydroxy(pentaoxo)[?]yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
[undecahydroxy(pentaoxo)[?]yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Geraniin庵摩勒老鹳草AN MO LE野老鹳草 Geranium carolinianumEmblic LeafflowerHerba Geranii(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-UNDECAHYDROXY-2,5,10,23,31-PENTAOXO-6,9,24,27,30,40-HEXAOXAOCTACYCLO[34.3.1.0?,(3)?.0?,(2)?.0?,(2)?.0(1)(1),(1)?.0(1)?,(2)(2).0(3)(2),(3)?]TETRACONTA-3,11(16),12,14,17(22),18,20,32,34,36-DECAEN-28-YL 3,4,5-TRIHYDROXYBENZOATE(1R,7R,8S,26R,28S,29R,38R)-1,13,14,15,18,19,20,34,35,39,39-UNDECAHYDROXY-2,5,10,23,31-PENTAOXO-6,9,24,27,30,40-HEXAOXAOCTACYCLO[34.3.1.0?,(3)?.0?,(2)?.0?,(2)?.0(1)(1),(1)?.0(1)?,(2)(2).0(3)(2),(3)?]TETRACONTA-3,11(16),12,14,17,19,21,32(37),33,35-DECAEN-28-YL 3,4,5-TRIHYDROXYBENZOATE.beta.-D-Glucopyranose, cyclic 2.fwdarw.7:4.fwdarw.5-(3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereo.beta.-D-Glucopyranose, cyclic 2.fwdarw.7:4.fwdarw.5-(3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate)cyclic 3,6-(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), stereoisomer4CN-280260976-49-0AC-8425AC1MHDT3AIDS-048857AKOS015965424BC216245BDBM50242278BG01794303CHEBI:5328CHEMBL506069D0C6QSGeraniiinJQQBXPCJFAKSPG-SVYIMCMUSA-NQ-100702ST24046002ZINC169289506[undecahydroxy(pentaoxo)[?]yl] 3,4,5-trihydroxybenzoate15.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
60976-49-081905-83-1
Herb
HBIN019210HBIN027527
Tcmid
8310
Tcmsp
MOL002505MOL006323
Sym Map
SMIT00243SMIT04726
Tcm Id
227134115
Pub Chem
115063118701496128500421376993151389915731581933001497338147
Tcmbank
TCMBANKIN014057TCMBANKIN043849TCMBANKIN053957
Etcm Ingredient
C10230
Itcmdb Generated
ITX-INGREDIENT-4C9498C21909ITX-INGREDIENT-CE0A93B40BEF

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
1
In Ch I
InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30-,32+,33-,39+,41+/m1/s1
Mol Wt
952.6480000000006
Cas Id
60976-49-0
Smiles
C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O[C@]12([H])[C@]3([H])[C@]([H])(OC(=O)c(c([H])c(O[H])c(O[H])c4O[H])c4c(c(O[H])c(O[H])c(O[H])c5[H])c5C(=O)OC1([H])[H])[C@@]([H])(OC(=O)c(c([H])c(O[H])c6O[H])c(c6O7)[C@@]([H])(C(C(=O)O3)=C([H])C8=O)[C@@] 7(O[H])C8(O[H])O[H])[C@]([H])(OC(=O)c9c([H])c(O[H])c(O[H])c(O[H])c9[H])O2c1(O[H])c(O[H])c([H])c(C(=O)OC([H])([H])[C@]2([H])[C@@]([H])(OC3=O)[C@]([H])(OC(=O)c(c([H])c(O[H])c(O[H])c4O[H])c45)[C@@]([H])(OC(=O)c6c(c(O7)c(O[H])c(O[H])c6[H])[C@@]([H])(C(O[H])(O[H])[C@]7(O[H])C8= O)C3=C8[H])[C@]([H])(O2)OC(=O)c9c([H])c(O[H])c(O[H])c(O[H])c9[H])c5c1O[H]
37 Flag
37
C Count
41
Mol Log P
-1.101500000000001
N Count
0
O Count
27
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
JQQBXPCJFAKSPG-SVYIMCMUSA-N
Ob Score
3.0137206923.0137213.01447.98770747.9877071747.988
Suppress
0
Tcm Name
庵摩勒老鹳草
Tcm Name2
AN MO LE野老鹳草 Geranium carolinianum
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/老鹳草/野老鹳草 Geranium carolinianum/structure/3D/Geraniin.mol2/TCM_database/2003_3d_all/3308.mol2
Reference
658, 3094, 4416
Num Hdonors
14
Tcm Name En
Emblic LeafflowerHerba Geranii
Level1 Name
15.祛风湿药(23-26)
Level2 Name
1.祛风湿散寒药(13-13)
Num H Donors
14
Drug Likeness
0.049
Num Hacceptors
27
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Isomeric Smiles
C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
Molecule Weight
952.68
Num H Acceptors
27
Canonical Smiles
C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
Herb Alias Names
Geraniin60976-49-0GeraniiinCHEBI:5328CHEMBL506069JQQBXPCJFAKSPG-SVYIMCMUSA-NBDBM50242278AKOS015965424AC-8425
Molecular Weight
952.080
Molecular Volume
522
Molecular Weight
952.64953
Molecule Formula
C41H28O27
Molecular Formula
C41H28O27
Molecular Formula
C41H28O27
Molecular Formula
C41H28O27
Num Rotatable Bonds
2
Num Rotatable Bonds
3
Molecular Polar Surface Area
450
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.050