ITCMDBv1
IngredientID 39386

Casuarictin

C41H28O26

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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: 1Target: 2Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39386
Core Entity Id
73121
Source Entity Count
1
Preferred Name
Casuarictin
Name En
Pubchem Id
73644
Smiles Canonical
C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
Molecular Formula
C41H28O26
Molecular Weight
936.6490
Inchikey
SWRFKGRMQVLMKA-JIZJWZDPSA-N
Inchi
InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/t19-,33-,34+,35-,41+/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)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
Cas Id
Ob Score
40.9176
Mol Logp
1.6469
Num H Donors
15
Num H Acceptors
26
Num Rotatable Bonds
2
Drug Likeness
0.0680
Polar Surface Area
444.0000
Molecular Volume
532.0000
Alogp
3.0000

Names

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

Name
1(beta)-o-galloylpedunculagin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1(beta)-o-galloylpedunculagin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Casuarictin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Casuarictin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Casuarictin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
casuarictin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
casuarictin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
核桃仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
芭乐干;白芍;丁香;多枝桉;黑莓;胡桃仁;栎属
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FAN SHI LIU GAN; BAI SHAO; DING XIANG; DUO ZHI AN; Rubus sp; HU TAO REN; Quercus sp.;Rubus sp.; DAN SHI LIU GAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Guava Unripe Fruit; Common Peony; Clove Tree; Ribbon Gum ;English Walnut Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Juglans regia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(6aR,7S,8aR,21aR,21bS)-1,2,3,13,14,15,16,17,18,25,26,27-dodecahydroxy-5,11,20,23-tetraoxo-5,6a,7,8a,9,11,20,21a,21b,23-decahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecin-7-yl 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aR,7S,8aR,21aR,21bS)-1,2,3,13,14,15,16,17,18,25,26,27-dodecahydroxy-5,11,20,23-tetraoxo-5,6a,7,8a,9,11,20,21a,21b,23-decahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecin-7-yl 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
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] 1-(3,4,5-trihydroxybenzoate)
Role
alias
Source
TCMBank
Preferred
No
Name
1(.beta.)-O-Galloylpedunculagin
Role
alias
Source
itcmdb_public
Preferred
No
Name
1(beta)-O-Galloylpedunculagin
Role
alias
Source
TCMBank
Preferred
No
Name
1(beta)-O-Galloylpedunculagin
Role
alias
Source
HERB_v2
Preferred
No
Name
79786-00-8
Role
alias
Source
TCMBank
Preferred
No
Name
79786-00-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
79786-00-8
Role
alias
Source
HERB_v2
Preferred
No
Name
96292-46-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
96292-46-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1Q78IK
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-001510
Role
alias
Source
TCMBank
Preferred
No
Name
C10212
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3461
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3461
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL446979
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL446979
Role
alias
Source
HERB_v2
Preferred
No
Name
Casuarictin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Casuarictin
Role
alias
Source
HERB_v2
Preferred
No
Name
Sanguiin H 11
Role
alias
Source
HERB_v2
Preferred
No
Name
Sanguiin H 11
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sanguiin h 11
Role
alias
Source
TCMBank
Preferred
No
Name
[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-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-dodecaen-20-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-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-dodecaen-20-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranose, cyclic 2,3:4,6-bis(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), (2(S),4(S))-
Role
alias
Source
TCMBank
Preferred
No
Name
casuarictin
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
Name
Potentillin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-O-Galloylpedunculagin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-o-galloylpedunculagin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
potentillin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(7,8,9,12,13,14,28,29,30,33,34,35-Dodecahydroxy-4,17,25,38-tetraoxo-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-dodecaen-20-yl) 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
82262-94-0
Role
alias
Source
HERB_v2
Preferred
No
Name
D85208
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501318192
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD179050
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q5050928
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1430141
Role
alias
Source
HERB_v2
Preferred
No
Name
Sanguiinh11
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sanguiin H-11
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sanguiin H11
Role
preferred
Source
TCMBank
Preferred
Yes
Name
地榆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DI YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Garden Burnet
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
sanguiin h-11
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1(beta)-o-galloylpedunculagin核桃仁芭乐干;白芍;丁香;多枝桉;黑莓;胡桃仁;栎属FAN SHI LIU GAN; BAI SHAO; DING XIANG; DUO ZHI AN; Rubus sp; HU TAO REN; Quercus sp.;Rubus sp.; DAN SHI LIU GANGuava Unripe Fruit; Common Peony; Clove Tree; Ribbon Gum ;English Walnut SeedJuglans regia(6aR,7S,8aR,21aR,21bS)-1,2,3,13,14,15,16,17,18,25,26,27-dodecahydroxy-5,11,20,23-tetraoxo-5,6a,7,8a,9,11,20,21a,21b,23-decahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecin-7-yl 3,4,5-trihydroxybenzoate.beta.-D-Glucopyranose, cyclic 2,3:4,6-bis[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 1-(3,4,5-trihydroxybenzoate)1(.beta.)-O-Galloylpedunculagin79786-00-896292-46-5AC1Q78IKAIDS-001510C10212CHEBI:3461CHEMBL446979Sanguiin H 11[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-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-dodecaen-20-yl] 3,4,5-trihydroxybenzoatebeta-D-Glucopyranose, cyclic 2,3:4,6-bis(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), (2(S),4(S))-13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinalPotentillin1-O-Galloylpedunculagin(7,8,9,12,13,14,28,29,30,33,34,35-Dodecahydroxy-4,17,25,38-tetraoxo-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-dodecaen-20-yl) 3,4,5-trihydroxybenzoate82262-94-0D85208DTXSID501318192PD179050Q5050928SCHEMBL1430141Sanguiinh11Sanguiin H-11Sanguiin H11地榆DI YUGarden Burnet

Cross References

Trusted external identifiers retained for this final record.

Cas
79786-00-8
Herb
HBIN002419HBIN019903HBIN002912HBIN040623HBIN043017
Npass
NPC47521NPC68492NPC185044NPC98204NPC149377
Tcmid
3301177363100019268
Tcmsp
MOL010726MOL002291
Sym Map
SMIT11728SMIT14602SMIT04564SMIT17298SMIT19195SMIT17566
Tcm Id
2134724952127323716
Pub Chem
736444522425315734118701062
Tcmbank
TCMBANKIN046539TCMBANKIN054150TCMBANKIN058562TCMBANKIN022678TCMBANKIN041536TCMBANKIN025438TCMBANKIN030711
Etcm Ingredient
casuarictin1-O-GalloylpedunculaginSanguiin H-11Sanguiin H11
Itcmdb Generated
ITX-INGREDIENT-450322990241ITX-INGREDIENT-7071EF45C6FEITX-INGREDIENT-EE13A1E18593ITX-INGREDIENT-BA016B32642FITX-INGREDIENT-0EAF3856E2B2ITX-INGREDIENT-1892077F4A5EITX-INGREDIENT-6F2186E57133

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
3
In Ch I
InChI=1S/C41H28O26/c42-13-1-8(2-14(43)24(13)48)36(57)67-41-35-34(65-39(60)11-5-17(46)27(51)31(55)22(11)23-12(40(61)66-35)6-18(47)28(52)32(23)56)33-19(63-41)7-62-37(58)9-3-15(44)25(49)29(53)20(9)21-10(38(59)64-33)4-16(45)26(50)30(21)54/h1-6,19,33-35,41-56H,7H2/t19-,33-,34+,35-,41+/m1/s1
Mol Wt
936.6490000000008
Smiles
C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)OO([H])c1c([H])c(C(OC([H])([H])[C@@]([H])(O[C@@]([H])(OC(=O)c2c([H])c(O[H])c(O[H])c(O[H])c2[H])[C@]([H])(OC(=O)c(c([H])c(O[H])c(O[H])c3O[H])c3c(c(O[H])c(O[H])c(O[H])c4[H])c4C(=O)O5)[C@@]56[H])[C@@]6([H ])OC(=O)c(c([H])c(O[H])c(O[H])c7O[H])c78)=O)c8c(O[H])c1O[H]c1(O[H])c([H])c(C(O[C@@]([H])([C@]([H])(OC(=O)c(c([H])c(O[H])c(O[H])c2O[H])c2c(c(O[H])c(O[H])c(O[H])c3[H])c3C(=O)OC4([H])[H])[C@]4([H])O[C@]5([H])OC(=O)c6c([H])c(O[H])c(O[H])c(O[H])c6[H])[C@@]5([H])OC (=O)c(c([H])c(O[H])c(O[H])c7O[H])c78)=O)c8c(O[H])c1O[H]
37 Flag
37
C Count
41
Mol Log P
1.646900000000006
N Count
0
O Count
26
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
SWRFKGRMQVLMKA-JIZJWZDPSA-N
Ob Score
40.9175856340.91758640.918
Suppress
1
Tcm Name
核桃仁芭乐干;白芍;丁香;多枝桉;黑莓;胡桃仁;栎属
Tcm Name2
FAN SHI LIU GAN; BAI SHAO; DING XIANG; DUO ZHI AN; Rubus sp; HU TAO REN; Quercus sp.;Rubus sp.; DAN SHI LIU GAN
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/核桃仁/Structure/casuarictin.mol2/TCM_database/2003_3d_all/1242.mol2
Reference
2, 658, 3408, 4695
Num Hdonors
15
Tcm Name En
Guava Unripe Fruit; Common Peony; Clove Tree; Ribbon Gum ;English Walnut SeedJuglans regia
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Num H Donors
15
Drug Likeness
0.068
Num Hacceptors
26
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@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
Molecule Weight
936.68
Num H Acceptors
26
Canonical Smiles
C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
Herb Alias Names
CasuarictinSanguiin H 1179786-00-81(beta)-O-Galloylpedunculagin96292-46-5CHEBI:3461CHEMBL446979[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-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-dodecaen-20-yl] 3,4,5-trihydroxybenzoate(6aR,7S,8aR,21aR,21bS)-1,2,3,13,14,15,16,17,18,25,26,27-dodecahydroxy-5,11,20,23-tetraoxo-5,6a,7,8a,9,11,20,21a,21b,23-decahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecin-7-yl 3,4,5-trihydroxybenzoate1(.beta.)-O-Galloylpedunculagin
Molecular Weight
936.090
Molecular Volume
532
Molecular Weight
936.65 g/mol937
Molecule Formula
C41H28O26
Molecular Formula
C41H28O26
Molecular Formula
C41H28O26
Molecular Formula
C41H28O26
Num Rotatable Bonds
2
Link Ingredient Id
11728.0
Num Rotatable Bonds
3
Molecular Polar Surface Area
444
Fda Maximum Daily Dose (Fdamdd)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.068