IngredientID 5327
(3s,5r)-3-hydroxy-5-ethoxy-1-(4-hydroxy-phenyl)-7-phenyl-6 e-heptene
C21H26O3
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5327
- Core Entity Id
- 9110
- Source Entity Count
- 1
- Preferred Name
- (3s,5r)-3-hydroxy-5-ethoxy-1-(4-hydroxy-phenyl)-7-phenyl-6 e-heptene
- Name En
- Pubchem Id
- 10616133
- Smiles Canonical
- CCOC(CC(CCC1=CC=C(C=C1)O)O)C=CC2=CC=CC=C2
- Molecular Formula
- C21H26O3
- Molecular Weight
- 326.4360
- Inchikey
- IADMDBFYOJAYAV-SJSVYFIFSA-N
- Inchi
- InChI=1S/C21H26O3/c1-2-24-21(15-11-17-6-4-3-5-7-17)16-20(23)14-10-18-8-12-19(22)13-9-18/h3-9,11-13,15,20-23H,2,10,14,16H2,1H3/b15-11+/t20-,21-/m0/s1
- Isomeric Smiles
- CCO[C@H](C[C@H](CCC1=CC=C(C=C1)O)O)/C=C/C2=CC=CC=C2
- Cas Id
- Ob Score
- Mol Logp
- 4.1943
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.7260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3S,5R)-3-Hydroxy-5-ethoxy-1-(4-hydroxyphenyl)-7-phenyl-6E-heptene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3S,5R)-3-Hydroxy-5-ethoxy-1-(4-hydroxyphenyl)-7-phenyl-6E-heptene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3s,5r)-3-hydroxy-5-ethoxy-1-(4-hydroxy-phenyl)-7-phenyl-6 e-heptene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3s,5r)-3-hydroxy-5-ethoxy-1-(4-hydroxy-phenyl)-7-phenyl-6 e-heptene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
云南草蔻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUN NAN CAO KOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yunnan Galangal
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL478570
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL478570
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,5S)-3-Hydroxy-5-ethoxy-1-(4-hydroxyphenyl)-7-phenyl-6E-heptene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3s,5s)-3-hydroxy-5-ethoxy-1-(4-hydroxy-phenyl)-7-phenyl-6 e-heptene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
CHEMBL450439
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,5R)-3-Hydroxy-5-ethoxy-1-(4-hydroxyphenyl)-7-phenyl-6E-heptene云南草蔻YUN NAN CAO KOUYunnan GalangalCHEMBL478570(3S,5S)-3-Hydroxy-5-ethoxy-1-(4-hydroxyphenyl)-7-phenyl-6E-heptene(3s,5s)-3-hydroxy-5-ethoxy-1-(4-hydroxy-phenyl)-7-phenyl-6 e-hepteneCHEMBL450439
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009646HBIN009667
Npass
NPC92623NPC135464
Tcmid
1009810099
Pub Chem
1061613310544128
Tcmbank
TCMBANKIN028052TCMBANKIN061268TCMBANKIN033152
Etcm Ingredient
(3S,5R)-3-Hydroxy-5-ethoxy-1-(4-hydroxyphenyl)-7-phenyl-6E-heptene(3S,5S)-3-Hydroxy-5-ethoxy-1-(4-hydroxyphenyl)-7-phenyl-6E-heptene
Itcmdb Generated
ITX-INGREDIENT-201053927C5AITX-INGREDIENT-EAF855C69002ITX-INGREDIENT-5EC2ED505E04ITX-INGREDIENT-F7EF10E0AC0A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H26O3/c1-2-24-21(15-11-17-6-4-3-5-7-17)16-20(23)14-10-18-8-12-19(22)13-9-18/h3-9,11-13,15,20-23H,2,10,14,16H2,1H3/b15-11+/t20-,21-/m0/s1
Mol Wt
326.4360000000001
Smiles
CCOC(CC(CCC1=CC=C(C=C1)O)O)C=CC2=CC=CC=C2
Mol Log P
4.194300000000005
In Ch Ikey
IADMDBFYOJAYAV-SJSVYFIFSA-N
Tcm Name
云南草蔻
Tcm Name2
YUN NAN CAO KOU
Mol2 Path
/TCM_database/2007_3d_all/10099.mol2
Reference
3042
Num Hdonors
2
Tcm Name En
Yunnan Galangal
Drug Likeness
0.726
Num Hacceptors
3
Isomeric Smiles
CCO[C@H](C[C@H](CCC1=CC=C(C=C1)O)O)/C=C/C2=CC=CC=C2
Canonical Smiles
CCOC(CC(CCC1=CC=C(C=C1)O)O)C=CC2=CC=CC=C2
Herb Alias Names
CHEMBL478570
Molecular Weight
326.190
Molecular Formula
C21H26O3
Molecular Formula
C21H26O3
Molecular Formula
C21H26O3
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.952
Quantitative Estimate Of Drug Likeness（Qed）
0.726