Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23002
- Core Entity Id
- 28755
- Source Entity Count
- 1
- Preferred Name
- Isoshyobunone
- Name En
- Pubchem Id
- 12304470
- Smiles Canonical
- CC(C)C1CCC(C(=C(C)C)C1=O)(C)C=C
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3560
- Inchikey
- YMIHAYABXZORPU-SWLSCSKDSA-N
- Inchi
- InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12H,1,8-9H2,2-6H3/t12-,15+/m0/s1
- Isomeric Smiles
- CC(C)[C@@H]1CC[C@@](C(=C(C)C)C1=O)(C)C=C
- Cas Id
- 21698-46-4
- Ob Score
- 23.4769
- Mol Logp
- 4.1502
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoshyobunone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoshyobunone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoshyobunone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoshyobunone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoshyobunone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-Isoshyobunone
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Isoshyobunone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidene-cyclohexan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6S)-6-isopropyl-2-isopropylidene-3-methyl-3-vinyl-1-cyclohexanone
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,6S)-6-isopropyl-2-isopropylidene-3-methyl-3-vinyl-cyclohexan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
21698-46-4
Role
alias
Source
HERB_v2
Preferred
No
Name
21698-46-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:68150
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:68150
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1814554
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1814554
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001317632
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001317632
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27136640
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27136640
Role
alias
Source
itcmdb_public
Preferred
No
Name
YMIHAYABXZORPU-SWLSCSKDSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
YMIHAYABXZORPU-SWLSCSKDSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
isoshyobunone
Role
alias
Source
TCMBank
Preferred
No
Name
p-Menthan-3-one, 2-isopropylidene-1-vinyl-, (1S,4S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Menthan-3-one, 2-isopropylidene-1-vinyl-, (1S,4S)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Isoshyobunone(3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidene-cyclohexan-1-one(3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one(3S,6S)-6-isopropyl-2-isopropylidene-3-methyl-3-vinyl-1-cyclohexanone(3S,6S)-6-isopropyl-2-isopropylidene-3-methyl-3-vinyl-cyclohexan-1-one21698-46-4CHEBI:68150CHEMBL1814554DTXSID001317632Q27136640YMIHAYABXZORPU-SWLSCSKDSA-Np-Menthan-3-one, 2-isopropylidene-1-vinyl-, (1S,4S)-
Cross References
Trusted external identifiers retained for this final record.
Cas
21698-46-4
Herb
HBIN031246
Tcmid
11710
Tcmsp
MOL003563
Sym Map
SMIT05615
Pub Chem
123044705318673
Tcmbank
TCMBANKIN031268
Etcm Ingredient
Isoshyobunone
Itcmdb Generated
ITX-INGREDIENT-43E5AE793FC0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12H,1,8-9H2,2-6H3/t12-,15+/m0/s1
Mol Wt
220.356
Cas Id
21698-46-4
Smiles
CC(C)C1CCC(C(=C(C)C)C1=O)(C)C=C
Mol Log P
4.150200000000003
Version
v1,v2
In Ch Ikey
YMIHAYABXZORPU-SWLSCSKDSA-N
Ob Score
23.47685923.4768594523.477
Suppress
0
Num Hdonors
0
Drug Likeness
0.504
Num Hacceptors
1
Isomeric Smiles
CC(C)[C@@H]1CC[C@@](C(=C(C)C)C1=O)(C)C=C
Molecule Weight
220.39
Canonical Smiles
CC(C)C1CCC(C(=C(C)C)C1=O)(C)C=C
Herb Alias Names
(-)-IsoshyobunoneCHEBI:68150(3S,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-propan-2-ylidenecyclohexan-1-one21698-46-4CHEMBL1814554YMIHAYABXZORPU-SWLSCSKDSA-NDTXSID001317632Q27136640p-Menthan-3-one, 2-isopropylidene-1-vinyl-, (1S,4S)-
Molecular Weight
220.180
Molecular Weight
220.35
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.368
Quantitative Estimate Of Drug Likeness（Qed）
0.504