ITCMDBv1
IngredientID 28280

Odontoside

C20H22O11

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28280
Core Entity Id
34619
Source Entity Count
1
Preferred Name
Odontoside
Name En
Pubchem Id
5320735
Smiles Canonical
C1=CC(=C(C=C1COC(=O)C2=CC(=C(C=C2)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
Molecular Formula
C20H22O11
Molecular Weight
438.3850
Inchikey
MFOVLHFTNQGRLH-BFMVXSJESA-N
Inchi
InChI=1S/C20H22O11/c21-7-15-16(25)17(26)18(27)20(31-15)30-14-4-1-9(5-13(14)24)8-29-19(28)10-2-3-11(22)12(23)6-10/h1-6,15-18,20-27H,7-8H2/t15-,16-,17+,18-,20-/m1/s1
Isomeric Smiles
C1=CC(=C(C=C1COC(=O)C2=CC(=C(C=C2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id
Ob Score
Mol Logp
-0.6609
Num H Donors
7
Num H Acceptors
11
Num Rotatable Bonds
6
Drug Likeness
0.2240
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Odontoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Odontoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Odontoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
odontoside;protocatechuoyl calleryanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
齿叶草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHI YE CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lateripening Bartsia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3-HYDROXY-4-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)METHYL 3,4-DIHYDROXYBENZOATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
20300-50-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
20300-50-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735397
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040735397
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:182208
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:182208
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8583
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8583
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oreganol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oreganol
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3791167
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3791167
Role
alias
Source
HERB_v2
Preferred
No
Name
[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3,4-dihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

odontoside;protocatechuoyl calleryanin齿叶草CHI YE CAOLateripening Bartsia(3-HYDROXY-4-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)METHYL 3,4-DIHYDROXYBENZOATE20300-50-9AKOS040735397CHEBI:182208FS-8583OreganolSCHEMBL3791167[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3,4-dihydroxybenzoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN037824
Npass
NPC168980
Tcmid
15979
Pub Chem
5320735
Tcmbank
TCMBANKIN053739TCMBANKIN058170
Itcmdb Generated
ITX-INGREDIENT-55A095468C0F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H22O11/c21-7-15-16(25)17(26)18(27)20(31-15)30-14-4-1-9(5-13(14)24)8-29-19(28)10-2-3-11(22)12(23)6-10/h1-6,15-18,20-27H,7-8H2/t15-,16-,17+,18-,20-/m1/s1
Mol Wt
438.3850000000001
Smiles
C1=CC(=C(C=C1COC(=O)C2=CC(=C(C=C2)O)O)O)OC3C(C(C(C(O3)CO)O)O)OO1[C@@]([H])(O[C@@]2([H])[C@]([H])(C(C([H])([H])O[H])=C([H])[C@@]3([H])OC(=O)\C([H])=C([H])\c4c([H])c([H])c(O[H])c([H])c4[H])[C@@]3([H])C([H])=C([H])O2)[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C @@]1([H])C([H])([H])O[H]
Mol Log P
-0.6609
In Ch Ikey
MFOVLHFTNQGRLH-BFMVXSJESA-N
Tcm Name
齿叶草
Tcm Name2
CHI YE CAO
Mol2 Path
/TCM_database/2003_3d_all/6452.mol2
Reference
6
Num Hdonors
7
Tcm Name En
Lateripening Bartsia
Drug Likeness
0.224
Num Hacceptors
11
Isomeric Smiles
C1=CC(=C(C=C1COC(=O)C2=CC(=C(C=C2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
C1=CC(=C(C=C1COC(=O)C2=CC(=C(C=C2)O)O)O)OC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
Oreganol20300-50-9[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3,4-dihydroxybenzoateSCHEMBL3791167CHEBI:182208AKOS040735397FS-8583(3-HYDROXY-4-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)METHYL 3,4-DIHYDROXYBENZOATE
Molecular Weight
438.4 g/mol
Molecular Formula
C20H22O11C24H28O11
Molecular Formula
C20H22O11
Num Rotatable Bonds
6