ITCMDBv1
IngredientID 8516

7-o-methylaloeresin a

C29H30O11

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

Scalar fields from the final ingredient record.

Ingredient Id
8516
Core Entity Id
12636
Source Entity Count
1
Preferred Name
7-o-methylaloeresin a
Name En
Pubchem Id
637110
Smiles Canonical
CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)OC
Molecular Formula
C29H30O11
Molecular Weight
554.5480
Inchikey
WRLXHKDQSQMWSH-ZTUNSOAWSA-N
Inchi
InChI=1S/C29H30O11/c1-14-10-20(37-3)24(27-23(14)19(33)12-18(38-27)11-15(2)31)28-29(26(36)25(35)21(13-30)39-28)40-22(34)9-6-16-4-7-17(32)8-5-16/h4-10,12,21,25-26,28-30,32,35-36H,11,13H2,1-3H3/b9-6+/t21-,25-,26+,28+,29-/m1/s1
Isomeric Smiles
CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)OC
Cas Id
Ob Score
26.6397
Mol Logp
1.7263
Num H Donors
4
Num H Acceptors
11
Num Rotatable Bonds
8
Drug Likeness
0.2360
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
7-O-Methylaloeresin A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7-O-Methylaloeresin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-O-methylaloeresin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-O-methylaloeresin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-o-methylaloeresin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-o-methylaloeresin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
329361-25-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
329361-25-3
Role
alias
Source
HERB_v2
Preferred
No
Name
7-o-methylaloeresin a
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS037515157
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037515157
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5193045
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5193045
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7092
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7092
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLXC-14219
Role
alias
Source
HERB_v2
Preferred
No
Name
GLXC-14219
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2214
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2214
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-Methylaloeresin A, 7-
Role
alias
Source
HERB_v2
Preferred
No
Name
O-MethylaloeresinA,7-
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

329361-25-3AKOS037515157CHEMBL5193045FS-7092GLXC-14219HY-N2214O-Methylaloeresin A, 7-O-MethylaloeresinA,7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN013399
Npass
NPC288078
Tcmid
14123
Tcmsp
MOL001128
Sym Map
SMIT03597
Pub Chem
637110
Tcmbank
TCMBANKIN049562
Etcm Ingredient
7-O-methylaloeresin A
Itcmdb Generated
ITX-INGREDIENT-D68E1C9501BC

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C29H30O11/c1-14-10-20(37-3)24(27-23(14)19(33)12-18(38-27)11-15(2)31)28-29(26(36)25(35)21(13-30)39-28)40-22(34)9-6-16-4-7-17(32)8-5-16/h4-10,12,21,25-26,28-30,32,35-36H,11,13H2,1-3H3/b9-6+/t21-,25-,26+,28+,29-/m1/s1
Mol Wt
554.5480000000002
Smiles
CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)OC
Mol Log P
1.726319999999999
Version
v1,v2
In Ch Ikey
WRLXHKDQSQMWSH-ZTUNSOAWSA-N
Ob Score
26.63974126.6397411126.64
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/14130.mol2
Reference
726
Num Hdonors
4
Drug Likeness
0.236
Num Hacceptors
11
Isomeric Smiles
CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)OC
Molecule Weight
554.59
Canonical Smiles
CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)OC
Herb Alias Names
329361-25-3O-Methylaloeresin A, 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[7-methoxy-5-methyl-4-oxo-2-(2-oxopropyl)chromen-8-yl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoateO-MethylaloeresinA,7-CHEMBL5193045GLXC-14219HY-N2214AKOS037515157FS-7092
Molecular Weight
554.180
Molecular Weight
554.5 g/mol
Molecular Formula
C29H30O11
Molecular Formula
C29H30O11
Molecular Formula
C29H30O11
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.034
Quantitative Estimate Of Drug Likeness（Qed）
0.236