ITCMDBv1
IngredientID 36405

Vescalagin

C41H26O26

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Herb: 6Ingredient: 1Target: 4Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36405
Core Entity Id
43658
Source Entity Count
1
Preferred Name
Vescalagin
Name En
Pubchem Id
12302512
Smiles Canonical
C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
Molecular Formula
C41H26O26
Molecular Weight
934.6330
Inchikey
UDYKDZHZAKSYCO-UHFFFAOYSA-N
Inchi
InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2
Isomeric Smiles
C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
Cas Id
Ob Score
19.5560
Mol Logp
1.3180
Num H Donors
16
Num H Acceptors
26
Num Rotatable Bonds
0
Drug Likeness
0.0590
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Castalagin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Castalagin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Castalagin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Castalagin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Castalagin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Castalagin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vescalagin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vescalagin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vescalagin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vescalagin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
栗树皮;板栗
Role
TCM_name
Source
TCMBank
Preferred
No
Name
醋柳果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CU LIU GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
LI SHU PI;BAN LI;LI SHU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hairy Chestnut Bast;Chinese Chestnut;Chinese Chestnut Bast
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Seabuckthorn Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
24312-00-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
24312-00-3
Role
alias
Source
HERB_v2
Preferred
No
Name
36001-47-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
36001-47-5
Role
alias
Source
HERB_v2
Preferred
No
Name
7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
Role
alias
Source
HERB_v2
Preferred
No
Name
BZ58QSX2MQ
Role
alias
Source
HERB_v2
Preferred
No
Name
BZ58QSX2MQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
CE78QAZ4U2
Role
alias
Source
HERB_v2
Preferred
No
Name
CE78QAZ4U2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Castalagin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Castalagin
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC297535
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC297535
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-BZ58QSX2MQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-BZ58QSX2MQ
Role
alias
Source
HERB_v2
Preferred
No
Name
Vescalagin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vescalagin
Role
alias
Source
HERB_v2
Preferred
No
Name
Vescalagin, (33beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vescalagin, (33beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
castalagin
Role
alias
Source
TCMBank
Preferred
No
Name
vescalagin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Castalagin栗树皮;板栗醋柳果CU LIU GUOLI SHU PI;BAN LI;LI SHU PIHairy Chestnut Bast;Chinese Chestnut;Chinese Chestnut BastSeabuckthorn Fruit24312-00-336001-47-57,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentoneBZ58QSX2MQCE78QAZ4U2NSC297535UNII-BZ58QSX2MQVescalagin, (33beta)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019893HBIN047874
Npass
NPC26536NPC64478
Tcmid
224193296
Tcmsp
MOL010894
Sym Map
SMIT11864
Tcm Id
16523208492181824207
Pub Chem
12302512123025131681653002104
Tcmbank
TCMBANKIN053206TCMBANKIN057540TCMBANKIN058565
Etcm Ingredient
CastalaginVescalagin
Itcmdb Generated
ITX-INGREDIENT-26C9FE48B405ITX-INGREDIENT-9FA9B99900F1ITX-INGREDIENT-A4282064FEEAITX-INGREDIENT-BD037FA95519

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2
Mol Wt
934.6330000000006
Smiles
C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)Oc1(O[H])c(O[H])c(O[H])c2c(C(=O)O[C@]([C@]([C@]([C@]([H])(OC(=O)c(c([H])c(O[H])c(O[H])c3O[H])c34)C5([H])[H])(OC(c6c(c(O[H])c(O[H])c(O[H])c6[H])c7c(c([H])c(O[H])c(O[H])c7O[H])C(=O)O5)=O)[H])([H])OC(=O)c (c4c(O[H])c(O[H])c8O[H])c28)([H])[C@@]9([H])O[H])c19c1(c(O[H])c(O[H])c([H])c(C(=O)O[C@]2([H])[C@]([H])(OC(=O)c3c(c(O[H])c(O[H])c(O[H])c3[H])c(c(O[H])c(O[H])c(O[H])c4[H])c4C(=O)OC2([H])[H])[C@@]([H])([C@@]([H])(OC(=O)c(c5c(O[H])c(O[H])c6O[H])c67)[C@]5([ H])O[H])OC(=O)c(c7c(O[H])c(O[H])c8O[H])c89)c19)O[H]
Mol Log P
1.318000000000008
Version
v1,v2
In Ch Ikey
UDYKDZHZAKSYCO-UHFFFAOYSA-N
Ob Score
19.55619.55644919.55644901
Suppress
0
Tcm Name
栗树皮;板栗醋柳果
Tcm Name2
CU LIU GUOLI SHU PI;BAN LI;LI SHU PI
Mol2 Path
/TCM_database/2003_3d_all/1239.mol2/TCM_database/2003_3d_all/8852.mol2
Reference
429, 900900;660900
Num Hdonors
16
Tcm Name En
Hairy Chestnut Bast;Chinese Chestnut;Chinese Chestnut BastSeabuckthorn Fruit
Drug Likeness
0.059
Num Hacceptors
26
Isomeric Smiles
C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
Molecule Weight
934.66
Canonical Smiles
C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)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
Vescalagin24312-00-336001-47-57,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentoneNSC297535UNII-BZ58QSX2MQBZ58QSX2MQCE78QAZ4U2Vescalagin, (33beta)-
Molecular Weight
934.070
Molecular Weight
934.6 g/mol
Molecular Formula
C41H26O26
Molecular Formula
C41H26O26
Molecular Formula
C41H26O26
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.0080.010
Quantitative Estimate Of Drug Likeness（Qed）
0.059