ITCMDBv1
IngredientID 34888

Terflavin a

C48H30O30

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Herb: 2Ingredient: 1Target: 2Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34888
Core Entity Id
41965
Source Entity Count
1
Preferred Name
Terflavin a
Name En
Pubchem Id
101589226
Smiles Canonical
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(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(=C8C9=C7C(=O)OC1=C9C(=CC(=C1O)O)C(=O)O8)O)O)O)O)O
Molecular Formula
C48H30O30
Molecular Weight
1086.7380
Inchikey
GUFQOTZNNCMJKO-XYVIXAOVSA-N
Inchi
InChI=1S/C48H30O30/c49-13-1-8(2-14(50)27(13)55)42(65)72-7-19-37(40-41(48(71)73-19)78-45(68)10-4-16(52)29(57)33(61)21(10)20-9(44(67)77-40)3-15(51)28(56)32(20)60)74-43(66)11-5-17(53)30(58)34(62)22(11)24-26-25-23-12(46(69)75-39(25)36(64)35(24)63)6-18(54)31(59)38(23)76-47(26)70/h1-6,19,37,40-41,48-64,71H,7H2/t19-,37-,40+,41-,48?/m1/s1
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC[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(=C8C9=C7C(=O)OC1=C9C(=CC(=C1O)O)C(=O)O8)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
1.9782
Num H Donors
17
Num H Acceptors
30
Num Rotatable Bonds
6
Drug Likeness
0.0370
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Terflavin A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Terflavin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Terflavin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Terflavin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Terflavin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Terflavin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
诃子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HE ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Medicine Terminalia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((10R,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-13-((3,4,5-trihydroxybenzoyl)oxymethyl)-9,12,16-trioxatetracyclo(16.4.0.02,7.010,15)docosa-1(22),2,4,6,18,20-hexaen-14-yl) 3,4,5-trihydroxy-2-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
((10R,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-13-((3,4,5-trihydroxybenzoyl)oxymethyl)-9,12,16-trioxatetracyclo(16.4.0.02,7.010,15)docosa-1(22),2,4,6,18,20-hexaen-14-yl) 3,4,5-trihydroxy-2-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL504094
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL504094
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL504094
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL504094
Role
alias
Source
itcmdb_public
Preferred
No
Name
terflavin A
Role
alias
Source
TCMBank
Preferred
No
Name
terflavin A
Role
alias
Source
SymMap_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

诃子HE ZIMedicine Terminalia((10R,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-13-((3,4,5-trihydroxybenzoyl)oxymethyl)-9,12,16-trioxatetracyclo(16.4.0.02,7.010,15)docosa-1(22),2,4,6,18,20-hexaen-14-yl) 3,4,5-trihydroxy-2-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)benzoateCHEMBL504094

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN045945
Tcmid
20958
Sym Map
SMIT17867
Tcm Id
567
Pub Chem
10158922616175788
Tcmbank
TCMBANKIN049808
Etcm Ingredient
Terflavin A
Itcmdb Generated
ITX-INGREDIENT-52F534AE7FC1

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C48H30O30/c49-13-1-8(2-14(50)27(13)55)42(65)72-7-19-37(40-41(48(71)73-19)78-45(68)10-4-16(52)29(57)33(61)21(10)20-9(44(67)77-40)3-15(51)28(56)32(20)60)74-43(66)11-5-17(53)30(58)34(62)22(11)24-26-25-23-12(46(69)75-39(25)36(64)35(24)63)6-18(54)31(59)38(23)76-47(26)70/h1-6,19,37,40-41,48-64,71H,7H2/t19-,37-,40+,41-,48?/m1/s1
Mol Wt
1086.738000000001
Mol Log P
1.978200000000005
Version
v1,v2
In Ch Ikey
GUFQOTZNNCMJKO-XYVIXAOVSA-N
Suppress
0
Tcm Name
诃子
Tcm Name2
HE ZI
Mol2 Path
/TCM_database/2007_3d_all/20974.mol2
Reference
660
Num Hdonors
17
Tcm Name En
Medicine Terminalia
Drug Likeness
0.037
Num Hacceptors
30
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OC[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(=C8C9=C7C(=O)OC1=C9C(=CC(=C1O)O)C(=O)O8)O)O)O)O)O
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(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(=C8C9=C7C(=O)OC1=C9C(=CC(=C1O)O)C(=O)O8)O)O)O)O)O
Herb Alias Names
((10R,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-13-((3,4,5-trihydroxybenzoyl)oxymethyl)-9,12,16-trioxatetracyclo(16.4.0.02,7.010,15)docosa-1(22),2,4,6,18,20-hexaen-14-yl) 3,4,5-trihydroxy-2-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)benzoate[(10R,13R,14R,15S)-3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 3,4,5-trihydroxy-2-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)benzoateCHEMBL504094
Molecular Weight
1086.080
Molecular Weight
1086.7 g/mol
Molecular Formula
C48H30O30
Molecular Formula
C48H30O30
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.069
Quantitative Estimate Of Drug Likeness（Qed）
0.020