Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 7Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9185
- Core Entity Id
- 13376
- Source Entity Count
- 1
- Preferred Name
- 9-methoxycoumestrol
- Name En
- Pubchem Id
- 5319565
- Smiles Canonical
- COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)O)OC3=O
- Molecular Formula
- C16H10O5
- Molecular Weight
- 282.2510
- Inchikey
- HHEZPZWGHDOWCQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H10O5/c1-19-9-3-5-10-13(7-9)20-15-11-4-2-8(17)6-12(11)21-16(18)14(10)15/h2-7,17H,1H3
- Isomeric Smiles
- COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)O)OC3=O
- Cas Id
- Ob Score
- 33.7260
- Mol Logp
- 3.4066
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
9-O-Methylcoumestrol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
9-Methoxycoumestrol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
9-O-Methylcoumestrol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
9-O-Methylcoumestrol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
9-methoxycoumestrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
9-methoxycoumestrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
9-o-methylcoumestrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
9-o-methylcoumestrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1690-62-6
Role
alias
Source
HERB_v2
Preferred
No
Name
1690-62-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-9-methoxycoumestan
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-9-methoxycoumestan
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-hydroxy-9-methoxy-[1]benzofuro[3,2-c]chromen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-hydroxy-9-methoxy-[1]benzofuro[3,2-c]chromen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-Methoxycoumestrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-Methoxycoumestrol
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-O-Methylcoumestrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-O-Methylcoumestrol
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3-hydroxy-9-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Benzofuro[3,2-c][1]benzopyran-6-one, 3-hydroxy-9-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-O-Methylcoumestrol
Role
alias
Source
HERB_v2
Preferred
No
Name
9-O-Methylcoumestrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coumestrol-9-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Coumestrol-9-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
QE7972P9NE
Role
alias
Source
HERB_v2
Preferred
No
Name
QE7972P9NE
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
9-O-Methylcoumestrol1690-62-63-Hydroxy-9-methoxycoumestan3-hydroxy-9-methoxy-[1]benzofuro[3,2-c]chromen-6-one4'-Methoxycoumestrol4'-O-Methylcoumestrol6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3-hydroxy-9-methoxy-6H-Benzofuro[3,2-c][1]benzopyran-6-one, 3-hydroxy-9-methoxy-Coumestrol-9-methyl etherQE7972P9NE
Cross References
Trusted external identifiers retained for this final record.
Cas
1690-62-6
Herb
HBIN014132HBIN014168
Npass
NPC252117
Tcmid
14253246002482436777
Tcmsp
MOL002957
Sym Map
SMIT02205SMIT02305SMIT02690SMIT02691SMIT05105
Tcm Id
72677275
Pub Chem
5319565
Etcm Ingredient
9-O-Methylcoumestrol
Itcmdb Generated
ITX-INGREDIENT-0833A3F0DFF6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H10O5/c1-19-9-3-5-10-13(7-9)20-15-11-4-2-8(17)6-12(11)21-16(18)14(10)15/h2-7,17H,1H3
Mol Wt
282.251
Mol Log P
3.406600000000002
Version
v1,v2
In Ch Ikey
HHEZPZWGHDOWCQ-UHFFFAOYSA-N
Ob Score
33.72633.72640105
Suppress
01
Num Hdonors
1
Drug Likeness
0.542
Num Hacceptors
5
Isomeric Smiles
COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)O)OC3=O
Molecule Weight
282.26
Canonical Smiles
COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)O)OC3=O
Herb Alias Names
9-O-Methylcoumestrol4'-O-Methylcoumestrol1690-62-63-Hydroxy-9-methoxycoumestan4'-Methoxycoumestrol3-hydroxy-9-methoxy-[1]benzofuro[3,2-c]chromen-6-oneCoumestrol-9-methyl etherQE7972P9NE6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3-hydroxy-9-methoxy-6H-Benzofuro[3,2-c][1]benzopyran-6-one, 3-hydroxy-9-methoxy-
Molecular Weight
282.050
Molecular Formula
C16H10O5
Molecular Formula
C16H10O5
Num Rotatable Bonds
1
Link Ingredient Id
2305.0
Fda Maximum Daily Dose (Fdamdd)
0.913
Quantitative Estimate Of Drug Likeness（Qed）
0.542