Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29737
- Core Entity Id
- 36236
- Source Entity Count
- 1
- Preferred Name
- Phoyunbene b
- Name En
- Pubchem Id
- 11558520
- Smiles Canonical
- COC1=CC(=CC(=C1)O)C=CC2=C(C(=C(C=C2)O)OC)OC
- Molecular Formula
- C17H18O5
- Molecular Weight
- 302.3260
- Inchikey
- VACLJIVMBBSOOR-SNAWJCMRSA-N
- Inchi
- InChI=1S/C17H18O5/c1-20-14-9-11(8-13(18)10-14)4-5-12-6-7-15(19)17(22-3)16(12)21-2/h4-10,18-19H,1-3H3/b5-4+
- Isomeric Smiles
- COC1=CC(=CC(=C1)O)/C=C/C2=C(C(=C(C=C2)O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.2940
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.8290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phoyunbene B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phoyunbene b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phoyunbene b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
phoyunbene b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]-2,3-dimethoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]-2,3-dimethoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
886747-62-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
886747-62-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762866
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762866
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66754
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66754
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2012417
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2012417
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27135379
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27135379
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-3,4'-Dihydroxy-2',3',5-trimethoxy stilbene
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-3,4'-Dihydroxy-2',3',5-trimethoxy stilbene
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]-2,3-dimethoxyphenol886747-62-2AKOS040762866CHEBI:66754CHEMBL2012417Q27135379trans-3,4'-Dihydroxy-2',3',5-trimethoxy stilbene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039629
Npass
NPC265483
Tcmid
17183
Pub Chem
11558520
Tcmbank
TCMBANKIN038971
Etcm Ingredient
Phoyunbene B
Itcmdb Generated
ITX-INGREDIENT-43258AF0DF67
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H18O5/c1-20-14-9-11(8-13(18)10-14)4-5-12-6-7-15(19)17(22-3)16(12)21-2/h4-10,18-19H,1-3H3/b5-4+
Mol Wt
302.3260000000001
Smiles
COC1=CC(=CC(=C1)O)C=CC2=C(C(=C(C=C2)O)OC)OC
Mol Log P
3.294000000000001
In Ch Ikey
VACLJIVMBBSOOR-SNAWJCMRSA-N
Mol2 Path
/TCM_database/2007_3d_all/17197.mol2
Reference
17
Num Hdonors
2
Drug Likeness
0.829
Num Hacceptors
5
Isomeric Smiles
COC1=CC(=CC(=C1)O)/C=C/C2=C(C(=C(C=C2)O)OC)OC
Canonical Smiles
COC1=CC(=CC(=C1)O)C=CC2=C(C(=C(C=C2)O)OC)OC
Herb Alias Names
CHEBI:667544-[(E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]-2,3-dimethoxyphenol886747-62-2trans-3,4'-Dihydroxy-2',3',5-trimethoxy stilbene4-((E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl)-2,3-dimethoxyphenolCHEMBL2012417AKOS040762866trans-3,4'-dihydroxy-2',3',5-trimethoxystilbeneQ27135379
Molecular Weight
302.120
Molecular Weight
302.32 g/mol
Molecular Formula
C17H18O5
Molecular Formula
C17H18O5
Molecular Formula
C17H18O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.219
Quantitative Estimate Of Drug Likeness（Qed）
0.829