ITCMDBv1
IngredientID 8963

8-o-methylreyusi

C17H14O5

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Herb: 4Ingredient: 1Target: 12Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8963
Core Entity Id
13129
Source Entity Count
1
Preferred Name
8-o-methylreyusi
Name En
Pubchem Id
5319771
Smiles Canonical
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3OC)O
Molecular Formula
C17H14O5
Molecular Weight
298.2940
Inchikey
SELGEUSJRWRBQR-UHFFFAOYSA-N
Inchi
InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-16-12(15(13)19)7-8-14(18)17(16)21-2/h3-9,18H,1-2H3
Isomeric Smiles
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3OC)O
Cas Id
37816-20-9
Ob Score
70.3186
Mol Logp
3.1828
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
3
Drug Likeness
0.8040
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
8-O-Methylreyusi
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
8-o-Methylreyusi
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-o-methylreyusi
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
8-o-methylreyusi
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
昆明鸡血藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KUN MING JI XUE TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Diels Millettia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
37816-20-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
37816-20-9
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-8-methoxy-3-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-8-methoxy-3-(4-methoxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-O-methylretusin
Role
alias
Source
HERB_v2
Preferred
No
Name
8-O-methylretusin
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-methylretusin
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-methylretusin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoafrormosin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoafrormosin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Retusin 8-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Retusin 8-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
SPBio_001888
Role
alias
Source
itcmdb_public
Preferred
No
Name
SPBio_001888
Role
alias
Source
HERB_v2
Preferred
No
Name
SpecPlus_000317
Role
alias
Source
itcmdb_public
Preferred
No
Name
SpecPlus_000317
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum2_001754
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum2_001754
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum_000695
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum_000695
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-O-Methylretusin
Role
preferred
Source
SymMap_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

昆明鸡血藤KUN MING JI XUE TENGDiels Millettia37816-20-97-hydroxy-8-methoxy-3-(4-methoxyphenyl)chromen-4-one8-O-methylretusin8-methylretusinIsoafrormosinRetusin 8-methyl etherSPBio_001888SpecPlus_000317Spectrum2_001754Spectrum_000695

Cross References

Trusted external identifiers retained for this final record.

Cas
37816-20-9
Herb
HBIN013866HBIN013865
Npass
NPC69430
Tcmid
14705
Tcmsp
MOL000468MOL003635
Sym Map
SMIT03067SMIT05675
Pub Chem
5319771
Tcmbank
TCMBANKIN021269TCMBANKIN061842
Itcmdb Generated
ITX-INGREDIENT-474E9F821D2A

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-16-12(15(13)19)7-8-14(18)17(16)21-2/h3-9,18H,1-2H3
Mol Wt
298.294
Cas Id
37816-20-9
Smiles
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3OC)O
Mol Log P
3.182800000000002
Version
v1,v2
In Ch Ikey
SELGEUSJRWRBQR-UHFFFAOYSA-N
Ob Score
70.3185650970.31856509;8.267686493
Suppress
0
Tcm Name
昆明鸡血藤
Tcm Name2
KUN MING JI XUE TENG
Mol2 Path
/TCM_database/2007_3d_all/14713.mol2
Reference
2205
Num Hdonors
1
Tcm Name En
Diels Millettia
Drug Likeness
0.804
Num Hacceptors
5
Isomeric Smiles
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3OC)O
Molecule Weight
298.31
Canonical Smiles
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3OC)O
Herb Alias Names
8-O-methylretusinIsoafrormosin37816-20-97-hydroxy-8-methoxy-3-(4-methoxyphenyl)chromen-4-oneRetusin 8-methyl etherSPBio_0018888-methylretusinSpectrum_000695SpecPlus_000317Spectrum2_001754
Molecular Weight
298.29
Molecular Formula
C17H14O5
Molecular Formula
C17H14O5
Num Rotatable Bonds
3