IngredientID 5328
(3s,5r)-3-hydroxy-5-methoxy-1-(4-hydroxy-phenyl)-7-phenyl-6 e-heptene
C20H24O3
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5328
- Core Entity Id
- 9111
- Source Entity Count
- 1
- Preferred Name
- (3s,5r)-3-hydroxy-5-methoxy-1-(4-hydroxy-phenyl)-7-phenyl-6 e-heptene
- Name En
- Pubchem Id
- 10686571
- Smiles Canonical
- COC(CC(CCC1=CC=C(C=C1)O)O)C=CC2=CC=CC=C2
- Molecular Formula
- C20H24O3
- Molecular Weight
- 312.4090
- Inchikey
- NIRQKBHHMBICRP-GUERIMHUSA-N
- Inchi
- InChI=1S/C20H24O3/c1-23-20(14-10-16-5-3-2-4-6-16)15-19(22)13-9-17-7-11-18(21)12-8-17/h2-8,10-12,14,19-22H,9,13,15H2,1H3/b14-10+/t19-,20-/m0/s1
- Isomeric Smiles
- CO[C@H](C[C@H](CCC1=CC=C(C=C1)O)O)/C=C/C2=CC=CC=C2
- Cas Id
- Ob Score
- Mol Logp
- 3.8042
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.7790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3S,5R)-3-Hydroxy-5-methoxy-1-(4-hydroxyphenyl)-7-phenyl-6E-heptene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3S,5R)-3-Hydroxy-5-methoxy-1-(4-hydroxyphenyl)-7-phenyl-6E-heptene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3s,5r)-3-hydroxy-5-methoxy-1-(4-hydroxy-phenyl)-7-phenyl-6 e-heptene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3s,5r)-3-hydroxy-5-methoxy-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
(3s,5r)-3-hydroxy-5-methoxy-1-(4-hydroxy-phenyl)-7-phenyl-6 e-heptene
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL478096
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL478096
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,5S)-3-Hydroxy-5-methoxy-1-(4-hydroxyphenyl)-7-phenyl-6E-heptene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3s,5s)-3-hydroxy-5-methoxy-1-(4-hydroxy-phenyl)-7-phenyl-6 e-heptene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL478095
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,5R)-3-Hydroxy-5-methoxy-1-(4-hydroxyphenyl)-7-phenyl-6E-heptene云南草蔻YUN NAN CAO KOUYunnan GalangalCHEMBL478096(3S,5S)-3-Hydroxy-5-methoxy-1-(4-hydroxyphenyl)-7-phenyl-6E-heptene(3s,5s)-3-hydroxy-5-methoxy-1-(4-hydroxy-phenyl)-7-phenyl-6 e-hepteneCHEMBL478095
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009647HBIN009668
Npass
NPC233396NPC154899
Tcmid
1041010411
Pub Chem
1068657110519199
Tcmbank
TCMBANKIN007914TCMBANKIN061428TCMBANKIN013031
Etcm Ingredient
(3S,5R)-3-Hydroxy-5-methoxy-1-(4-hydroxyphenyl)-7-phenyl-6E-heptene(3S,5S)-3-Hydroxy-5-methoxy-1-(4-hydroxyphenyl)-7-phenyl-6E-heptene
Itcmdb Generated
ITX-INGREDIENT-52CAD292E096ITX-INGREDIENT-BE5530752DA7ITX-INGREDIENT-05A13D2965C4ITX-INGREDIENT-9F1F799A19F3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O3/c1-23-20(14-10-16-5-3-2-4-6-16)15-19(22)13-9-17-7-11-18(21)12-8-17/h2-8,10-12,14,19-22H,9,13,15H2,1H3/b14-10+/t19-,20-/m0/s1
Mol Wt
312.409
Smiles
COC(CC(CCC1=CC=C(C=C1)O)O)C=CC2=CC=CC=C2
Mol Log P
3.804200000000003
In Ch Ikey
NIRQKBHHMBICRP-GUERIMHUSA-N
Tcm Name
云南草蔻
Tcm Name2
YUN NAN CAO KOU
Mol2 Path
/TCM_database/2007_3d_all/10411.mol2
Reference
3042
Num Hdonors
2
Tcm Name En
Yunnan Galangal
Drug Likeness
0.779
Num Hacceptors
3
Isomeric Smiles
CO[C@H](C[C@H](CCC1=CC=C(C=C1)O)O)/C=C/C2=CC=CC=C2
Canonical Smiles
COC(CC(CCC1=CC=C(C=C1)O)O)C=CC2=CC=CC=C2
Herb Alias Names
CHEMBL478096
Molecular Weight
312.170
Molecular Formula
C20H24O3
Molecular Formula
C20H24O3
Molecular Formula
C20H24O3
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.952
Quantitative Estimate Of Drug Likeness（Qed）
0.779