Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3228
- Core Entity Id
- 6773
- Source Entity Count
- 1
- Preferred Name
- 3,4,4a,5,6,7-hexahydro-1,1,4a-trimethyl-2(1h)-napthalenone
- Name En
- Pubchem Id
- 55263459
- Smiles Canonical
- CC1(C(=O)CCC2(C1=CCCC2)C)C
- Molecular Formula
- C13H20O
- Molecular Weight
- 192.3020
- Inchikey
- GRCMSFFGWKAZLY-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C13H20O/c1-12(2)10-6-4-5-8-13(10,3)9-7-11(12)14/h6H,4-5,7-9H2,1-3H3/t13-/m0/s1
- Isomeric Smiles
- C[C@@]12CCCC=C1C(C(=O)CC2)(C)C
- Cas Id
- Ob Score
- 59.6967
- Mol Logp
- 3.4921
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,4,4A,5,6,7-Hexahydro-1,1,4A-Trimethyl-2(1H)-Napthalenone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,4,4A,5,6,7-Hexahydro-1,1,4A-Trimethyl-2(1H)-Napthalenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,4,4a,5,6,7-hexahydro-1,1,4a-trimethyl-2(1H)-napthalenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4,4a,5,6,7-hexahydro-1,1,4a-trimethyl-2(1h)-napthalenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4,4a,5,6,7-hexahydro-1,1,4a-trimethyl-2(1h)-napthalenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(S)-1,1,4a-trimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2(1h)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-1,1,4a-trimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2(1h)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
58193-60-5
Role
alias
Source
HERB_v2
Preferred
No
Name
58193-60-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS006304405
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS006304405
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-300081
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-300081
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL21002315
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL21002315
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(S)-1,1,4a-trimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2(1h)-one58193-60-5AKOS006304405DB-300081SCHEMBL21002315
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007228
Tcmsp
MOL011560
Sym Map
SMIT12440
Pub Chem
55263459
Tcmbank
TCMBANKIN000357
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H20O/c1-12(2)10-6-4-5-8-13(10,3)9-7-11(12)14/h6H,4-5,7-9H2,1-3H3/t13-/m0/s1
Mol Wt
192.302
Mol Log P
3.492100000000002
Version
v1,v2
In Ch Ikey
GRCMSFFGWKAZLY-ZDUSSCGKSA-N
Ob Score
59.69665559.6966554359.697
Suppress
0
Num Hdonors
0
Drug Likeness
0.537
Num Hacceptors
1
Isomeric Smiles
C[C@@]12CCCC=C1C(C(=O)CC2)(C)C
Molecule Weight
192.33
Canonical Smiles
CC1(C(=O)CCC2(C1=CCCC2)C)C
Herb Alias Names
SCHEMBL21002315AKOS006304405DB-300081(S)-1,1,4a-trimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2(1h)-one58193-60-5
Molecular Weight
192.33
Molecular Formula
C13H20O
Num Rotatable Bonds
0