IngredientID 35225
Threo-(7s,8r)-1-(4-hydroxyphenyl)-2-[4-(e)-pro-penylphenoxy]-propan-1-ol
C18H20O3
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35225
- Core Entity Id
- 42339
- Source Entity Count
- 1
- Preferred Name
- Threo-(7s,8r)-1-(4-hydroxyphenyl)-2-[4-(e)-pro-penylphenoxy]-propan-1-ol
- Name En
- Pubchem Id
- 11208370
- Smiles Canonical
- CC=CC1=CC=C(C=C1)OC(C)C(C2=CC=C(C=C2)O)O
- Molecular Formula
- C18H20O3
- Molecular Weight
- 284.3550
- Inchikey
- FDBCZVHHFLWSJZ-PLFJJOTPSA-N
- Inchi
- InChI=1S/C18H20O3/c1-3-4-14-5-11-17(12-6-14)21-13(2)18(20)15-7-9-16(19)10-8-15/h3-13,18-20H,1-2H3/b4-3+/t13-,18-/m0/s1
- Isomeric Smiles
- C/C=C/C1=CC=C(C=C1)O[C@@H](C)[C@@H](C2=CC=C(C=C2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.9262
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.8740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Threo-(7s,8r)-1-(4-hydroxyphenyl)-2-[4-(e)-pro-penylphenoxy]-propan-1-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Threo-(7s,8r)-1-(4-hydroxyphenyl)-2-[4-(e)-pro-penylphenoxy]-propan-1-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
threo-(7S,8R)-1-(4-Hydroxyphenyl)-2-[4-(E)-propenylphenoxy]-propan-1-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
threo-(7s,8r)-1-(4-hydroxyphenyl)-2-[4-(e)-pro-penylphenoxy]-propan-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-[(1R,2S)-1-hydroxy-2-[4-[(E)-prop-1-enyl]phenoxy]propyl]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(1R,2S)-1-hydroxy-2-[4-[(E)-prop-1-enyl]phenoxy]propyl]phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66229
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66229
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134769
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134769
Role
alias
Source
HERB_v2
Preferred
No
Name
threo-(7S,8R)-1-(4-hydroxyphenyl)-2-[4-(E)-propenylphenoxy]-propan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
threo-(7S,8R)-1-(4-hydroxyphenyl)-2-[4-(E)-propenylphenoxy]-propan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
threo-(7S,8R)-1-(4-Hydroxyphenyl)-2-[4-(E)-propenylphenoxy]-propan-1-ol4-[(1R,2S)-1-hydroxy-2-[4-[(E)-prop-1-enyl]phenoxy]propyl]phenolCHEBI:66229Q27134769
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046350
Npass
NPC74871
Tcmid
10636
Pub Chem
11208370
Tcmbank
TCMBANKIN003730
Etcm Ingredient
threo-(7S,8R)-1-(4-Hydroxyphenyl)-2-[4-(E)-propenylphenoxy]-propan-1-ol
Itcmdb Generated
ITX-INGREDIENT-83AA4E7D93C5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H20O3/c1-3-4-14-5-11-17(12-6-14)21-13(2)18(20)15-7-9-16(19)10-8-15/h3-13,18-20H,1-2H3/b4-3+/t13-,18-/m0/s1
Mol Wt
284.355
Smiles
CC=CC1=CC=C(C=C1)OC(C)C(C2=CC=C(C=C2)O)O
Mol Log P
3.926200000000004
In Ch Ikey
FDBCZVHHFLWSJZ-PLFJJOTPSA-N
Num Hdonors
2
Drug Likeness
0.874
Num Hacceptors
3
Isomeric Smiles
C/C=C/C1=CC=C(C=C1)O[C@@H](C)[C@@H](C2=CC=C(C=C2)O)O
Canonical Smiles
CC=CC1=CC=C(C=C1)OC(C)C(C2=CC=C(C=C2)O)O
Herb Alias Names
threo-(7S,8R)-1-(4-hydroxyphenyl)-2-[4-(E)-propenylphenoxy]-propan-1-olCHEBI:66229Q271347694-[(1R,2S)-1-hydroxy-2-[4-[(E)-prop-1-enyl]phenoxy]propyl]phenol
Molecular Weight
284.140
Molecular Weight
284.3 g/mol
Molecular Formula
C18H20O3
Molecular Formula
C18H20O3
Molecular Formula
C18H20O3
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.038
Quantitative Estimate Of Drug Likeness（Qed）
0.874