Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4593
- Core Entity Id
- 8295
- Source Entity Count
- 1
- Preferred Name
- 3-methoxy-4-[(e)-3-phenylprop-2-enyl]pyrocatechol
- Name En
- Pubchem Id
- 11777169
- Smiles Canonical
- COC1=C(C=CC(=C1O)O)CC=CC2=CC=CC=C2
- Molecular Formula
- C16H16O3
- Molecular Weight
- 256.3010
- Inchikey
- WGXMQVRYJCAUFL-VMPITWQZSA-N
- Inchi
- InChI=1S/C16H16O3/c1-19-16-13(10-11-14(17)15(16)18)9-5-8-12-6-3-2-4-7-12/h2-8,10-11,17-18H,9H2,1H3/b8-5+
- Isomeric Smiles
- COC1=C(C=CC(=C1O)O)C/C=C/C2=CC=CC=C2
- Cas Id
- 101153-43-9
- Ob Score
- 69.9616
- Mol Logp
- 3.3623
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Methoxy-4-[(E)-3-Phenylprop-2-Enyl]Pyrocatechol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-methoxy-4-[(E)-3-phenylprop-2-enyl]pyrocatechol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-methoxy-4-[(E)-3-phenylprop-2-enyl]pyrocatechol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methoxy-4-[(e)-3-phenylprop-2-enyl]pyrocatechol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methoxy-4-[(e)-3-phenylprop-2-enyl]pyrocatechol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-methoxy-4-((E)-3-phenylprop-2-enyl)benzene-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methoxy-4-[(E)-3-phenylprop-2-enyl]benzene-1,2-diol
Role
alias
Source
TCMBank
Preferred
No
Name
3-methoxy-4-[(E)-3-phenylprop-2-enyl]benzene-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL243672
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL243672
Role
alias
Source
itcmdb_public
Preferred
No
Name
HYDROXYOBUSTYRENE
Role
alias
Source
HERB_v2
Preferred
No
Name
HYDROXYOBUSTYRENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydroxyobtustyrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
降真香(降香)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIANG ZHEN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Odorate Rosewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
hydro-xyobtustyrene
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-methoxy-4-((E)-3-phenylprop-2-enyl)benzene-1,2-diol3-methoxy-4-[(E)-3-phenylprop-2-enyl]benzene-1,2-diolCHEMBL243672HYDROXYOBUSTYRENEHydroxyobtustyrene降真香(降香)JIANG ZHEN XIANGOdorate Rosewoodhydro-xyobtustyrene
Cross References
Trusted external identifiers retained for this final record.
Cas
101153-43-9
Herb
HBIN008797HBIN029745
Npass
NPC60885
Tcmid
1054436779
Tcmsp
MOL002984
Sym Map
SMIT05130SMIT24544
Pub Chem
11777169
Tcmbank
TCMBANKIN007561TCMBANKIN039883
Etcm Ingredient
3-methoxy-4-[(E)-3-phenylprop-2-enyl]pyrocatechol
Itcmdb Generated
ITX-INGREDIENT-0DC78C8AD843ITX-INGREDIENT-76FCD2F6B640
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H16O3/c1-19-16-13(10-11-14(17)15(16)18)9-5-8-12-6-3-2-4-7-12/h2-8,10-11,17-18H,9H2,1H3/b8-5+
Mol Wt
256.301
Cas Id
101153-43-9
Mol Log P
3.362300000000002
Version
v1,v2
In Ch Ikey
WGXMQVRYJCAUFL-VMPITWQZSA-N
Ob Score
69.96164369.962
Suppress
0
Tcm Name
降真香(降香)
Tcm Name2
JIANG ZHEN XIANG
Mol2 Path
/TCM_database/2007_3d_all/10545.mol2
Reference
660
Num Hdonors
2
Tcm Name En
Odorate Rosewood
Drug Likeness
0.825
Num Hacceptors
3
Isomeric Smiles
COC1=C(C=CC(=C1O)O)C/C=C/C2=CC=CC=C2
Molecule Weight
256.32
Canonical Smiles
COC1=C(C=CC(=C1O)O)CC=CC2=CC=CC=C2
Herb Alias Names
HYDROXYOBUSTYRENE3-methoxy-4-((E)-3-phenylprop-2-enyl)benzene-1,2-diol3-methoxy-4-[(E)-3-phenylprop-2-enyl]benzene-1,2-diolCHEMBL243672
Molecular Weight
256.110
Molecular Weight
256.3
Molecular Formula
C16H16O3
Molecular Formula
C16H16O3
Molecular Formula
C16H16O3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.087
Quantitative Estimate Of Drug Likeness（Qed）
0.825