ITCMDBv1
IngredientID 34793

Tellimagrandin i

C34H26O22

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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

Scalar fields from the final ingredient record.

Ingredient Id
34793
Core Entity Id
41863
Source Entity Count
1
Preferred Name
Tellimagrandin i
Name En
Pubchem Id
442690
Smiles Canonical
C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C=O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O
Molecular Formula
C34H26O22
Molecular Weight
786.5600
Inchikey
XUZYVFYOPRXTRB-GBJTXXJHSA-N
Inchi
InChI=1S/C34H26O22/c35-7-20(54-31(49)9-1-13(36)23(43)14(37)2-9)30(56-32(50)10-3-15(38)24(44)16(39)4-10)29-19(42)8-53-33(51)11-5-17(40)25(45)27(47)21(11)22-12(34(52)55-29)6-18(41)26(46)28(22)48/h1-7,19-20,29-30,36-48H,8H2/t19-,20+,29-,30-/m1/s1
Isomeric Smiles
C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@@H]([C@H](C=O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O
Cas Id
Ob Score
3.0137
Mol Logp
0.5276
Num H Donors
13
Num H Acceptors
22
Num Rotatable Bonds
7
Drug Likeness
0.0530
Polar Surface Area
385.0000
Molecular Volume
447.0000
Alogp
2.0000

Names

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

Name
Tellimagradin I & Ii
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tellimagradin I & Ii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tellimagradin i & ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tellimagradin i & ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tellimagrandin I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tellimagrandin i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tellimagrandin i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tellimagradin i & ii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
tellimagrandin I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
tellimagrandin I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
30737-92-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
30737-92-9
Role
alias
Source
HERB_v2
Preferred
No
Name
79786-08-6
Role
alias
Source
HERB_v2
Preferred
No
Name
79786-08-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1Q59JF
Role
alias
Source
TCMBank
Preferred
No
Name
D-Glucose, cyclic 4,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 2,3-bis(3,4,5-trihydroxybenzoate), (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Glucose, cyclic 4,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 2,3-bis(3,4,5-trihydroxybenzoate), (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Glucose, cyclic 4,6-[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 2,3-bis(3,4,5-trihydroxybenzoate)
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Glucose, cyclic 4,6-[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 2,3-bis(3,4,5-trihydroxybenzoate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID50152407
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID50152407
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00229916
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00229916
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tellimagradin I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tellimagradin I
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2S)-1-formyl-2-[heptahydroxy(dioxo)[?]yl]-2-(3,4,5-trihydroxybenzoyl)oxy-ethyl] 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2S)-1-formyl-2-[heptahydroxy(dioxo)[?]yl]-2-(3,4,5-trihydroxybenzoyl)oxy-ethyl] 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R)-1-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2R)-1-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
cornus-tannin 3
Role
alias
Source
TCMBank
Preferred
No
Name
tellimagrandinI
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Tellimagradin I & Ii30737-92-979786-08-6AC1Q59JFD-Glucose, cyclic 4,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 2,3-bis(3,4,5-trihydroxybenzoate), (S)-D-Glucose, cyclic 4,6-[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 2,3-bis(3,4,5-trihydroxybenzoate)DTXCID50152407DTXSID00229916Tellimagradin I[(1R,2S)-1-formyl-2-[heptahydroxy(dioxo)[?]yl]-2-(3,4,5-trihydroxybenzoyl)oxy-ethyl] 3,4,5-trihydroxybenzoate[(1S,2R)-1-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 3,4,5-trihydroxybenzoatecornus-tannin 3tellimagrandinI

Cross References

Trusted external identifiers retained for this final record.

Cas
83936-61-2
Herb
HBIN045844HBIN045845
Npass
NPC159913NPC233167
Tcmid
2089423484
Tcmsp
MOL005564MOL009124MOL010713
Sym Map
SMIT07306SMIT11717SMIT17860SMIT18375
Tcm Id
119371193817284603
Pub Chem
44269073179
Tcmbank
TCMBANKIN010437TCMBANKIN040863
Etcm Ingredient
tellimagrandin I
Itcmdb Generated
ITX-INGREDIENT-D4D6E972EAFA

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
2
In Ch I
InChI=1S/C34H26O22/c35-7-20(54-31(49)9-1-13(36)23(43)14(37)2-9)30(56-32(50)10-3-15(38)24(44)16(39)4-10)29-19(42)8-53-33(51)11-5-17(40)25(45)27(47)21(11)22-12(34(52)55-29)6-18(41)26(46)28(22)48/h1-7,19-20,29-30,36-48H,8H2/t19-,20+,29-,30-/m1/s1
Mol Wt
786.5600000000004
Smiles
C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C=O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O
37 Flag
37
C Count
34
Mol Log P
0.5276000000000014
N Count
0
O Count
22
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
XUZYVFYOPRXTRB-GBJTXXJHSA-N
Ob Score
3.0137206923.0137213.014
Suppress
01
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/核桃仁/Structure/tellimagrandin I.mol2
Num Hdonors
13
Num H Donors
13
Drug Likeness
0.053
Num Hacceptors
22
Isomeric Smiles
C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@@H]([C@H](C=O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O
Molecule Weight
786.59
Num H Acceptors
22
Canonical Smiles
C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C=O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O
Herb Alias Names
Tellimagradin I79786-08-6DTXSID00229916D-Glucose, cyclic 4,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 2,3-bis(3,4,5-trihydroxybenzoate), (S)-DTXCID50152407[(1R,2S)-1-formyl-2-[heptahydroxy(dioxo)[?]yl]-2-(3,4,5-trihydroxybenzoyl)oxy-ethyl] 3,4,5-trihydroxybenzoate[(1S,2R)-1-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl] 3,4,5-trihydroxybenzoate30737-92-9D-Glucose, cyclic 4,6-[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 2,3-bis(3,4,5-trihydroxybenzoate)
Molecular Weight
786.090
Molecular Volume
447
Molecular Weight
271.7
Molecular Formula
C34H26O22
Molecular Formula
C12H14ClNO4
Molecular Formula
C34H26O22
Num Rotatable Bonds
7
Link Ingredient Id
7306.0
Num Rotatable Bonds
9
Molecular Polar Surface Area
385
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.077