Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6056
- Core Entity Id
- 9915
- Source Entity Count
- 1
- Preferred Name
- 4'-hydroxy-7-methoxyflavan
- Name En
- Pubchem Id
- 11276880
- Smiles Canonical
- COC1=CC2=C(CCC(O2)C3=CC=C(C=C3)O)C=C1
- Molecular Formula
- C16H16O3
- Molecular Weight
- 256.3010
- Inchikey
- HQIYVJDLRVEGDX-HNNXBMFYSA-N
- Inchi
- InChI=1S/C16H16O3/c1-18-14-8-4-12-5-9-15(19-16(12)10-14)11-2-6-13(17)7-3-11/h2-4,6-8,10,15,17H,5,9H2,1H3/t15-/m0/s1
- Isomeric Smiles
- COC1=CC2=C(CC[C@H](O2)C3=CC=C(C=C3)O)C=C1
- Cas Id
- Ob Score
- Mol Logp
- 3.4671
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4'-hydroxy-7-methoxyflavan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4'-hydroxy-7-methoxyflavan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4'-hydroxy-7-methoxyflavan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-4'-hydroxy-7-methoxyflavan
Role
alias
Source
HERB_v2
Preferred
No
Name
(2s)-4'-hydroxy-7-methoxyflavan
Role
alias
Source
itcmdb_public
Preferred
No
Name
27348-54-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
27348-54-5
Role
alias
Source
HERB_v2
Preferred
No
Name
4'Flavanol, 7-methoxy-, (S)-(-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4'Flavanol, 7-methoxy-, (S)-(-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(2s)-7-methoxy-3,4-dihydro-2h-chromen-2-yl]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2s)-7-methoxy-3,4-dihydro-2h-chromen-2-yl]phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040735158
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735158
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1080979
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1080979
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20950058
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20950058
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N10789
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N10789
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12020234
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12020234
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2s)-4'-hydroxy-7-methoxyflavan27348-54-54'Flavanol, 7-methoxy-, (S)-(-)-4-[(2s)-7-methoxy-3,4-dihydro-2h-chromen-2-yl]phenolAKOS040735158CHEMBL1080979DTXSID20950058HY-N10789LMPK12020234
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010497
Tcmid
10402
Pub Chem
11276880185609
Tcmbank
TCMBANKIN049703
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H16O3/c1-18-14-8-4-12-5-9-15(19-16(12)10-14)11-2-6-13(17)7-3-11/h2-4,6-8,10,15,17H,5,9H2,1H3/t15-/m0/s1
Mol Wt
256.301
Smiles
COC1=CC2=C(CCC(O2)C3=CC=C(C=C3)O)C=C1
Mol Log P
3.467100000000002
In Ch Ikey
HQIYVJDLRVEGDX-HNNXBMFYSA-N
Mol2 Path
/TCM_database/2007_3d_all/10403.mol2
Reference
4125
Num Hdonors
1
Drug Likeness
0.894
Num Hacceptors
3
Isomeric Smiles
COC1=CC2=C(CC[C@H](O2)C3=CC=C(C=C3)O)C=C1
Canonical Smiles
COC1=CC2=C(CCC(O2)C3=CC=C(C=C3)O)C=C1
Herb Alias Names
27348-54-54-[(2s)-7-methoxy-3,4-dihydro-2h-chromen-2-yl]phenol(2s)-4'-hydroxy-7-methoxyflavan4'Flavanol, 7-methoxy-, (S)-(-)-CHEMBL1080979DTXSID20950058HY-N10789LMPK12020234AKOS040735158
Molecular Weight
256.3 g/mol
Molecular Formula
C16H16O3
Molecular Formula
C16H16O3
Num Rotatable Bonds
2