Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 15Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17251
- Core Entity Id
- 22343
- Source Entity Count
- 1
- Preferred Name
- Dihydroyashabushiketol
- Name En
- Pubchem Id
- 10265808
- Smiles Canonical
- C1=CC=C(C=C1)CCC(CC(=O)CCC2=CC=CC=C2)O
- Molecular Formula
- C19H22O2
- Molecular Weight
- 282.3830
- Inchikey
- CCNKTMMNRPJQHV-SFHVURJKSA-N
- Inchi
- InChI=1S/C19H22O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10,18,20H,11-15H2/t18-/m0/s1
- Isomeric Smiles
- C1=CC=C(C=C1)CC[C@@H](CC(=O)CCC2=CC=CC=C2)O
- Cas Id
- Ob Score
- Mol Logp
- 3.5721
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.8030
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydroyashabushiketol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dihydroyashabushiketol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydroyashabushiketol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydroyashabushiketol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydroyashabushiketol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
dihydroyashabushiketol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5S)-5-HYDROXY-1,7-DIPHENYLHEPTAN-3-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
(5S)-5-HYDROXY-1,7-DIPHENYLHEPTAN-3-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-5-Hydroxy-1,7-diphenylheptan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-5-Hydroxy-1,7-diphenylheptan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
24192-01-6
Role
alias
Source
HERB_v2
Preferred
No
Name
24192-01-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001038
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001038
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735232
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735232
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228530
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228530
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5205193
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5205193
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001146
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001146
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00169735-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00169735-01
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,7-Diphenyl-5-Hydroxy-3-Heptanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,7-diphenyl-5-hydroxy-3-heptanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)-,(R)-
Role
alias
Source
TCMBank
Preferred
No
Name
3-Heptanone, 5-hydroxy-1,7-diphenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-1,7-diphenyl-3-heptanone #
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-1,7-diphenylheptan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
55836-43-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CCNKTMMNRPJQHV-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL488124
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5S)-5-HYDROXY-1,7-DIPHENYLHEPTAN-3-ONE(S)-5-Hydroxy-1,7-diphenylheptan-3-one24192-01-6ACon1_001038AKOS040735232CHEBI:228530CHEMBL5205193MEGxp0_001146NCGC00169735-011,7-Diphenyl-5-Hydroxy-3-Heptanone3-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)-,(R)-3-Heptanone, 5-hydroxy-1,7-diphenyl-5-Hydroxy-1,7-diphenyl-3-heptanone #5-hydroxy-1,7-diphenylheptan-3-one55836-43-6CCNKTMMNRPJQHV-UHFFFAOYSA-NCHEMBL488124
Cross References
Trusted external identifiers retained for this final record.
Cas
55836-43-6
Herb
HBIN024017HBIN002037
Npass
NPC310194NPC187725
Tcmid
6184
Tcmsp
MOL002544
Sym Map
SMIT23599SMIT04763
Pub Chem
10265808562075
Tcmbank
TCMBANKIN044203TCMBANKIN015753
Etcm Ingredient
Dihydroyashabushiketol1,7-diphenyl-5-hydroxy-3-heptanone
Itcmdb Generated
ITX-INGREDIENT-1DC637CCF574ITX-INGREDIENT-67D932953CC1ITX-INGREDIENT-125D2AA0545C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H22O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10,18,20H,11-15H2/t18-/m0/s1
Mol Wt
282.3829999999999
Smiles
C1=CC=C(C=C1)CCC(CC(=O)CCC2=CC=CC=C2)O
Mol Log P
3.572100000000003
Version
v2
In Ch Ikey
CCNKTMMNRPJQHV-SFHVURJKSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/06185.mol2
Reference
5345
Num Hdonors
1
Drug Likeness
0.803
Num Hacceptors
2
Isomeric Smiles
C1=CC=C(C=C1)CC[C@@H](CC(=O)CCC2=CC=CC=C2)O
Molecule Weight
282.41
Canonical Smiles
C1=CC=C(C=C1)CCC(CC(=O)CCC2=CC=CC=C2)O
Herb Alias Names
24192-01-6(5S)-5-HYDROXY-1,7-DIPHENYLHEPTAN-3-ONEMEGxp0_001146CHEMBL5205193ACon1_001038CHEBI:228530AKOS040735232NCGC00169735-01(S)-5-Hydroxy-1,7-diphenylheptan-3-one
Molecular Weight
282.160
Molecular Weight
282.4 g/mol
Molecular Formula
C19H22O2
Molecular Formula
C19H22O2
Molecular Formula
C19H22O2
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.871
Quantitative Estimate Of Drug Likeness（Qed）
0.803