Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3227
- Core Entity Id
- 6772
- Source Entity Count
- 1
- Preferred Name
- 3,4,4a,5,6,7-hexahydro-1,1,4a-trimethyl-2(1h)-naphthalenone
- Name En
- Pubchem Id
- 535380
- Smiles Canonical
- CC1(C(=O)CCC2(C1=CCCC2)C)C
- Molecular Formula
- C13H20O
- Molecular Weight
- 192.3020
- Inchikey
- GRCMSFFGWKAZLY-UHFFFAOYSA-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
- Isomeric Smiles
- CC1(C(=O)CCC2(C1=CCCC2)C)C
- Cas Id
- Ob Score
- 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)-Naphthalenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4,4a,5,6,7-hexahydro-1,1,4a-trimethyl-2(1H)-naphthalenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4,4a,5,6,7-hexahydro-1,1,4a-trimethyl-2(1h)-naphthalenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,4,4a,5,6,7-hexahydro-1,1,4a-trimethyl-2(1h)-naphthalenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,1,4A-TRIMETHYL-3,4,4A,5,6,7-HEXAHYDRO-1H-NAPHTHALEN-2-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
1,1,4A-TRIMETHYL-3,4,4A,5,6,7-HEXAHYDRO-1H-NAPHTHALEN-2-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,1,4A-trimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2(1H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,1,4A-trimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2(1H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,1,4a-Trimethyl-3,4,4a,5,6,7-hexahydro-2(1H)-naphthalenone #
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,1,4a-Trimethyl-3,4,4a,5,6,7-hexahydro-2(1H)-naphthalenone #
Role
alias
Source
HERB_v2
Preferred
No
Name
1,1,4a-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,1,4a-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(1H)-Naphthalenone, 3,4,4a,5,6,7-hexahydro-1,1,4a-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(1H)-Naphthalenone, 3,4,4a,5,6,7-hexahydro-1,1,4a-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4668-61-5
Role
alias
Source
HERB_v2
Preferred
No
Name
4668-61-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS024323047
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS024323047
Role
alias
Source
itcmdb_public
Preferred
No
Name
GRCMSFFGWKAZLY-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
GRCMSFFGWKAZLY-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL21002316
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL21002316
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,1,4A-TRIMETHYL-3,4,4A,5,6,7-HEXAHYDRO-1H-NAPHTHALEN-2-ONE1,1,4A-trimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2(1H)-one1,1,4a-Trimethyl-3,4,4a,5,6,7-hexahydro-2(1H)-naphthalenone #1,1,4a-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one2(1H)-Naphthalenone, 3,4,4a,5,6,7-hexahydro-1,1,4a-trimethyl-4668-61-5AKOS024323047GRCMSFFGWKAZLY-UHFFFAOYSA-NSCHEMBL21002316
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007227
Npass
NPC201696
Tcmid
40805
Pub Chem
535380
Tcmbank
TCMBANKIN027945
Etcm Ingredient
3,4,4a,5,6,7-Hexahydro-1,1,4a-trimethyl-2(1H)-Naphthalenone
Itcmdb Generated
ITX-INGREDIENT-56FFD5590389
Attributes
Merged source attributes and domain-specific metadata.
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
Mol Wt
192.302
Smiles
CC1(C(=O)CCC2(C1=CCCC2)C)C
Mol Log P
3.492100000000002
In Ch Ikey
GRCMSFFGWKAZLY-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.537
Num Hacceptors
1
Isomeric Smiles
CC1(C(=O)CCC2(C1=CCCC2)C)C
Canonical Smiles
CC1(C(=O)CCC2(C1=CCCC2)C)C
Herb Alias Names
4668-61-51,1,4A-trimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2(1H)-oneSCHEMBL21002316GRCMSFFGWKAZLY-UHFFFAOYSA-N1,1,4a-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one2(1H)-Naphthalenone, 3,4,4a,5,6,7-hexahydro-1,1,4a-trimethyl-AKOS0243230471,1,4a-Trimethyl-3,4,4a,5,6,7-hexahydro-2(1H)-naphthalenone #1,1,4A-TRIMETHYL-3,4,4A,5,6,7-HEXAHYDRO-1H-NAPHTHALEN-2-ONE
Molecular Weight
192.150
Molecular Weight
192.3 g/mol
Molecular Formula
C13H20O
Molecular Formula
C13H20O
Molecular Formula
C13H20O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.032
Quantitative Estimate Of Drug Likeness（Qed）
0.537