Relationship Network
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Herb: 12Ingredient: 1Target: 4Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16860
- Core Entity Id
- 21910
- Source Entity Count
- 1
- Preferred Name
- D-fenchone
- Name En
- Pubchem Id
- 1201521
- Smiles Canonical
- CC1(C2CCC(C2)(C1=O)C)C
- Molecular Formula
- C10H16O
- Molecular Weight
- 152.2370
- Inchikey
- LHXDLQBQYFFVNW-XCBNKYQSSA-N
- Inchi
- InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@H](C1)C(C2=O)(C)C
- Cas Id
- 4695-62-9
- Ob Score
- 72.6390
- Mol Logp
- 2.4017
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1S,4R)-Fenchone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1S,4R)-Fenchone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S,4R)-fenchone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,4R)-fenchone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1s,4r)-fenchone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1s,4r)-fenchone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
D-Fenchone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
D-fenchone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
D-fenchone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-1,3,3-Trimethyl-2-norbornanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-1,3,3-Trimethyl-2-norbornanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Fenchone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Fenchone
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Fenchone, 98%
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Fenchone, 98%
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S)-(+)-fenchone
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S)-(+)-fenchone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,3-Trimethyl-2-norbornanone, D-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,3-Trimethyl-2-norbornanone, D-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,3-Trimethyl-2-norcamphanone, D-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,3-Trimethyl-2-norcamphanone, D-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Norbornanone, 1,3,3-trimethyl-, (1R,4S)-(+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Norbornanone, 1,3,3-trimethyl-, (1R,4S)-(+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Norbornanone, 1,3,3-trimethyl-, (1S,4R)-(+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Norbornanone, 1,3,3-trimethyl-, (1S,4R)-(+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
225-160-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
225-160-0
Role
alias
Source
HERB_v2
Preferred
No
Name
4695-62-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
4695-62-9
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,4R)-Fenchone(+)-1,3,3-Trimethyl-2-norbornanone(+)-Fenchone(+)-Fenchone, 98%(1S)-(+)-fenchone1,3,3-Trimethyl-2-norbornanone, D-1,3,3-Trimethyl-2-norcamphanone, D-2-Norbornanone, 1,3,3-trimethyl-, (1R,4S)-(+)-2-Norbornanone, 1,3,3-trimethyl-, (1S,4R)-(+)-225-160-04695-62-9
Cross References
Trusted external identifiers retained for this final record.
Cas
4695-62-9
Herb
HBIN003284HBIN023513
Npass
NPC136232NPC50629
Tcmid
23605
Tcmsp
MOL002040
Sym Map
SMIT01825SMIT04356
Tcm Id
4979
Pub Chem
1201521
Tcmbank
TCMBANKIN059524
Etcm Ingredient
(1S,4R)-fenchone
Itcmdb Generated
ITX-INGREDIENT-A562D49B4CCBITX-INGREDIENT-FF5CC848E773
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
Mol Wt
152.237
Cas Id
4695-62-9
Smiles
CC1(C2CCC(C2)(C1=O)C)C
Mol Log P
2.401700000000001
Version
v1,v2
In Ch Ikey
LHXDLQBQYFFVNW-XCBNKYQSSA-N
Ob Score
72.63972.6390239672.639024
Suppress
0
Num Hdonors
0
Drug Likeness
0.521
Num Hacceptors
1
Isomeric Smiles
C[C@]12CC[C@H](C1)C(C2=O)(C)C
Molecule Weight
152.26
Canonical Smiles
CC1(C2CCC(C2)(C1=O)C)C
Herb Alias Names
(+)-1,3,3-Trimethyl-2-norbornanone(+)-Fenchone(+)-Fenchone, 98%(1S)-(+)-fenchone1,3,3-Trimethyl-2-norbornanone, D-1,3,3-Trimethyl-2-norcamphanone, D-2-Norbornanone, 1,3,3-trimethyl-, (1R,4S)-(+)-2-Norbornanone, 1,3,3-trimethyl-, (1S,4R)-(+)-225-160-04695-62-9
Molecular Weight
152.120
Molecular Weight
152.23 g/mol
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.106
Quantitative Estimate Of Drug Likeness（Qed）
0.521