ITCMDBv1
IngredientID 14190

Chebulagic acid

C41H30O27

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Herb: 12Ingredient: 1Target: 1Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14190
Core Entity Id
18940
Source Entity Count
1
Preferred Name
Chebulagic acid
Name En
Pubchem Id
100988942
Smiles Canonical
C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)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
C41H30O27
Molecular Weight
954.6640
Inchikey
HGJXAVROWQLCTP-UHFFFAOYSA-N
Inchi
InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)
Isomeric Smiles
C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)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
23094-71-5
Ob Score
14.5840
Mol Logp
-0.0017
Num H Donors
13
Num H Acceptors
26
Num Rotatable Bonds
4
Drug Likeness
0.0550
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Chebulagic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chebulagic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chebulagic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chebulagic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
chebulagic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
.beta.-D-Glucopyranose,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl)butanedioic acid, cyclic 3,3-(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate)
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-D-Glucopyranose,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl)butanedioic acid, cyclic 3,3-(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[13,14,15,18,19,20,31,35,36-Nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[13,14,15,18,19,20,31,35,36-Nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
23094-71-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
23094-71-5
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM512895
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM512895
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1970427
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1970427
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chebu-lagic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Chebu-lagic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401026980
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401026980
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC342674
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC342674
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1877153
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1877153
Role
alias
Source
HERB_v2
Preferred
No
Name
chebulagic acid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

.beta.-D-Glucopyranose,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl)butanedioic acid, cyclic 3,3-(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate)2-[13,14,15,18,19,20,31,35,36-Nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid23094-71-5BDBM512895CHEMBL1970427Chebu-lagic acidDTXSID401026980NSC342674SCHEMBL1877153

Cross References

Trusted external identifiers retained for this final record.

Cas
23094-71-5
Herb
HBIN020254
Tcmid
250323490
Tcmsp
MOL005065MOL006825MOL009143MOL013231
Sym Map
SMIT00221SMIT02538
Tcm Id
220115786
Pub Chem
1009889421020047561187014091346941932503974426744457604072285
Tcmbank
TCMBANKIN013511
Etcm Ingredient
Chebulagic acid
Itcmdb Generated
ITX-INGREDIENT-ECD9040D42D1

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)
Mol Wt
954.6640000000007
Cas Id
23094-71-5
Smiles
C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
Mol Log P
-0.001700000000001256
Version
v1,v2
In Ch Ikey
HGJXAVROWQLCTP-UHFFFAOYSA-N
Ob Score
14.58414.58411214.58411231
Suppress
1
Num Hdonors
13
Drug Likeness
0.055
Num Hacceptors
26
Isomeric Smiles
C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)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
954.672|954.7
Canonical Smiles
C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)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
23094-71-5NSC3426742-[13,14,15,18,19,20,31,35,36-Nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acidChebu-lagic acid.beta.-D-Glucopyranose,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl)butanedioic acid, cyclic 3,3-(4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate)SCHEMBL1877153CHEMBL1970427BDBM512895DTXSID401026980
Molecular Weight
954.100
Molecular Weight
954.66
Molecule Formula
C41H30O27|C41H32O28
Molecular Formula
C41H30O27
Molecular Formula
C41H30O27
Molecular Formula
C41H30O27
Num Rotatable Bonds
4
Link Ingredient Id
221.0
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.051