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
- 5600
- Core Entity Id
- 9415
- Source Entity Count
- 1
- Preferred Name
- 4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]-phenol
- Name En
- Pubchem Id
- 131753100
- Smiles Canonical
- COC1=CC=C(C=C1)OCC=CC#CC2=CC=C(C=C2)O
- Molecular Formula
- C18H16O3
- Molecular Weight
- 280.3230
- Inchikey
- MYCBDFJVVJREPO-RQOWECAXSA-N
- Inchi
- InChI=1S/C18H16O3/c1-20-17-10-12-18(13-11-17)21-14-4-2-3-5-15-6-8-16(19)9-7-15/h2,4,6-13,19H,14H2,1H3/b4-2-
- Isomeric Smiles
- COC1=CC=C(C=C1)OC/C=C\C#CC2=CC=C(C=C2)O
- Cas Id
- Ob Score
- Mol Logp
- 3.3875
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-[5-(4-Methoxyphenoxy)-3-penten-1-ynyl]-phenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]-phenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]-phenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-[5-(4-methoxyphenoxy)-3-penten-1-ynyl]-phenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-[(Z)-5-(4-methoxyphenoxy)pent-3-en-1-ynyl]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(Z)-5-(4-methoxyphenoxy)pent-3-en-1-ynyl]phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[5-(4-Methoxyphenoxy)-3-penten-1-ynyl]phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[5-(4-Methoxyphenoxy)-3-penten-1-ynyl]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Asparenyol
Role
alias
Source
HERB_v2
Preferred
No
Name
Asparenyol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174667
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174667
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-[(Z)-5-(4-methoxyphenoxy)pent-3-en-1-ynyl]phenol4-[5-(4-Methoxyphenoxy)-3-penten-1-ynyl]phenolAsparenyolCHEBI:174667
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009974
Tcmid
14045
Pub Chem
131753100
Tcmbank
TCMBANKIN046772
Etcm Ingredient
4-[5-(4-Methoxyphenoxy)-3-penten-1-ynyl]-phenol
Itcmdb Generated
ITX-INGREDIENT-2E2E6896289B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H16O3/c1-20-17-10-12-18(13-11-17)21-14-4-2-3-5-15-6-8-16(19)9-7-15/h2,4,6-13,19H,14H2,1H3/b4-2-
Mol Wt
280.323
Smiles
COC1=CC=C(C=C1)OCC=CC#CC2=CC=C(C=C2)O
Mol Log P
3.387500000000002
In Ch Ikey
MYCBDFJVVJREPO-RQOWECAXSA-N
Mol2 Path
/TCM_database/2007_3d_all/14052.mol2
Reference
4975
Num Hdonors
1
Drug Likeness
0.872
Num Hacceptors
3
Isomeric Smiles
COC1=CC=C(C=C1)OC/C=C\C#CC2=CC=C(C=C2)O
Canonical Smiles
COC1=CC=C(C=C1)OCC=CC#CC2=CC=C(C=C2)O
Herb Alias Names
AsparenyolCHEBI:1746674-[5-(4-Methoxyphenoxy)-3-penten-1-ynyl]phenol4-[(Z)-5-(4-methoxyphenoxy)pent-3-en-1-ynyl]phenol
Molecular Weight
280.110
Molecular Weight
280.3 g/mol
Molecular Formula
C18H16O3
Molecular Formula
C18H16O3
Molecular Formula
C18H16O3
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.376
Quantitative Estimate Of Drug Likeness（Qed）
0.872