ITCMDBv1
IngredientID 29278

Pedunculagin

C34H24O22

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Herb: 12Ingredient: 1Target: 3Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29278
Core Entity Id
35728
Source Entity Count
1
Preferred Name
Pedunculagin
Name En
Pubchem Id
442688
Smiles Canonical
c1(O[H])c([H])c(C(OC([H])([H])[C@@]([H])(O[C@@]([H])(O[H])[C@]([H])(OC(=O)c2c(c3c(C(=O)O4)c([H])c(O[H])c(O[H])c3O[H])c(O[H])c(O[H])c(O[H])c2[H])[C@@]45[H])[C@@]5([H])OC(=O)c(c([H])c(O[H])c(O[H])c6O[H] )c67)=O)c7c(O[H])c1O[H]
Molecular Formula
C34H24O22
Molecular Weight
784.5440
Inchikey
IYMHVUYNBVWXKH-ZITZVVOASA-N
Inchi
InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27-,28+,29-,34?/m1/s1
Isomeric Smiles
C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)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
7045-42-3
Ob Score
37.8138
Mol Logp
0.6654
Num H Donors
13
Num H Acceptors
22
Num Rotatable Bonds
0
Drug Likeness
0.0660
Polar Surface Area
377.0000
Molecular Volume
449.0000
Alogp
2.0000

Names

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

Name
Pedunculagin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pedunculagin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pedunculagin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
pedunculagin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
pedunculagin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
核桃仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Juglans regia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2S,19R,22R)-7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,19R,22R)-7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
118014-30-5
Role
alias
Source
TCMBank
Preferred
No
Name
4-O,6-O-[(4,4',5,5',6,6'-Hexahydroxy-1,1'-biphenyl-2,2'-diyl)biscarbonyl]-2-O,3-O-[(4,4',5,5',6,6'-hexahydroxy-1,1'-biphenyl-2,2'-diyl)biscarbonyl]-beta-D-glucopyranose
Role
alias
Source
TCMBank
Preferred
No
Name
7045-42-3
Role
alias
Source
HERB_v2
Preferred
No
Name
7045-42-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50242262
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50242262
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10236
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10236
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7948
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7948
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL506204
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL506204
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20990656
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20990656
Role
alias
Source
HERB_v2
Preferred
No
Name
Q7160092
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q7160092
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-VA85X55GDI
Role
alias
Source
TCMBank
Preferred
No
Name
VA85X55GDI
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucopyranose, cyclic 2,3:4,6-bis((1S)-4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate)
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Pedunculagin
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

核桃仁Juglans regia(1R,2S,19R,22R)-7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone118014-30-54-O,6-O-[(4,4',5,5',6,6'-Hexahydroxy-1,1'-biphenyl-2,2'-diyl)biscarbonyl]-2-O,3-O-[(4,4',5,5',6,6'-hexahydroxy-1,1'-biphenyl-2,2'-diyl)biscarbonyl]-beta-D-glucopyranose7045-42-3BDBM50242262C10236CHEBI:7948CHEMBL506204DTXSID20990656Q7160092UNII-VA85X55GDIVA85X55GDIbeta-D-Glucopyranose, cyclic 2,3:4,6-bis((1S)-4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate)beta-Pedunculagin13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
7045-42-3
Herb
HBIN039046
Npass
NPC31034
Tcmid
16753
Tcmsp
MOL006798MOL008626
Sym Map
SMIT00659
Tcm Id
1025210253102541025510256110311103216974169751697616977169781697918677205522055323621
Pub Chem
442688
Tcmbank
TCMBANKIN043888
Etcm Ingredient
pedunculagin
Itcmdb Generated
ITX-INGREDIENT-DA44CADD28B2

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
2
In Ch I
InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27-,28+,29-,34?/m1/s1
Mol Wt
784.5440000000003
Cas Id
7045-42-3
Smiles
c1(O[H])c([H])c(C(OC([H])([H])[C@@]([H])(O[C@@]([H])(O[H])[C@]([H])(OC(=O)c2c(c3c(C(=O)O4)c([H])c(O[H])c(O[H])c3O[H])c(O[H])c(O[H])c(O[H])c2[H])[C@@]45[H])[C@@]5([H])OC(=O)c(c([H])c(O[H])c(O[H])c6O[H] )c67)=O)c7c(O[H])c1O[H]
37 Flag
37
C Count
34
Mol Log P
0.6654000000000027
N Count
0
O Count
22
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
IYMHVUYNBVWXKH-ZITZVVOASA-N
Ob Score
37.8137718937.81377237.814
Suppress
0
Tcm Name
核桃仁
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/核桃仁/Structure/pedunculagin.mol2
Num Hdonors
13
Tcm Name En
Juglans regia
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Num H Donors
13
Drug Likeness
0.066
Num Hacceptors
22
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Isomeric Smiles
C1[C@@H]2[C@H]([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)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
784.57
Num H Acceptors
22
Canonical Smiles
C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)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
7045-42-3CHEBI:7948CHEMBL506204(1R,2S,19R,22R)-7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetroneC10236DTXSID20990656BDBM50242262Q7160092
Molecular Weight
650.400
Molecular Volume
449
Molecular Weight
785
Molecule Formula
C34H24O22
Molecular Formula
C36H58O10
Molecular Formula
C34H24O22
Molecular Formula
C34H24O22
Num Rotatable Bonds
0
Num Rotatable Bonds
0
Molecular Polar Surface Area
377
Fda Maximum Daily Dose (Fdamdd)
0.894
Quantitative Estimate Of Drug Likeness（Qed）
0.177