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Herb: 4Ingredient: 1Target: 10Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6556
- Core Entity Id
- 10465
- Source Entity Count
- 1
- Preferred Name
- 5,6,7,7a-tetrahydro-4,4,7a-trimethy-2(4h)-benzofuranone
- Name En
- Pubchem Id
- 642876
- Smiles Canonical
- CC1CCC2=C(C(=O)OC2C1)C
- Molecular Formula
- C10H14O2
- Molecular Weight
- 166.2200
- Inchikey
- NOSVNHVKMHWUAI-BKPPORCPSA-N
- Inchi
- InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h4,6-7,9H,3,5H2,1-2H3/t6-,7+,9-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC=C2[C@@H](C(=O)O[C@@H]2C1)C
- Cas Id
- 13341-72-5
- Ob Score
- 77.7800
- Mol Logp
- 1.9042
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(6R,7As)-3,6-Dimethyl-5,6,7,7A-Tetrahydro-4H-Benzofuran-2-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5,6,7,7A-Tetrahydro-4,4,7A-Trimethy-2(4H)-Benzofuranone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(6R,7As)-3,6-Dimethyl-5,6,7,7A-Tetrahydro-4H-Benzofuran-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(6R,7aS)-3,6-dimethyl-5,6,7,7a-tetrahydro-4H-benzofuran-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(6R,7aS)-3,6-dimethyl-5,6,7,7a-tetrahydro-4H-benzofuran-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6r,7as)-3,6-dimethyl-5,6,7,7a-tetrahydro-4h-benzofuran-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(6r,7as)-3,6-dimethyl-5,6,7,7a-tetrahydro-4h-benzofuran-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,6,7,7A-Tetrahydro-4,4,7A-Trimethy-2(4H)-Benzofuranone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,6,7,7a-tetrahydro-4,4,7a-trimethy-2(4H)-benzofuranone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,6,7,7a-tetrahydro-4,4,7a-trimethy-2(4H)-benzofuranone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,6,7,7a-tetrahydro-4,4,7a-trimethy-2(4h)-benzofuranone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,6,7,7a-tetrahydro-4,4,7a-trimethy-2(4h)-benzofuranone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+/-)-Isomintlactone
Role
alias
Source
HERB_v2
Preferred
No
Name
(+/-)-Isomintlactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R,7aS)-3,6-Dimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R,7aS)-3,6-Dimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R,7aS)-3,6-dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R,7aS)-3,6-dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
(6R,7aS)-3,6-dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R,7aS)-3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-3,6-dimethyl-, (6R-cis)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-3,6-dimethyl-, (6R-cis)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(4H)-benzofuranone, 5,6,7,7a-tetrahydro-3,6-dimethyl-, (6R,7aS)-
Role
alias
Source
TCMBank
Preferred
No
Name
2(4H)-benzofuranone, 5,6,7,7a-tetrahydro-3,6-dimethyl-, (6R,7aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(4H)-benzofuranone, 5,6,7,7a-tetrahydro-3,6-dimethyl-, (6R,7aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6-dimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,6-dimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
75684-66-1
Role
alias
Source
HERB_v2
Preferred
No
Name
75684-66-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30226599
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30226599
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h6,9H,3-5H2,1-2H3/t6-,9+/m1/s
Role
alias
Source
TCMBank
Preferred
No
Name
M282R422LI
Role
alias
Source
HERB_v2
Preferred
No
Name
M282R422LI
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-M282R422LI
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-M282R422LI
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6R,7As)-3,6-Dimethyl-5,6,7,7A-Tetrahydro-4H-Benzofuran-2-One(+/-)-Isomintlactone(6R,7aS)-3,6-Dimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one(6R,7aS)-3,6-dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one(6R,7aS)-3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-3,6-dimethyl-, (6R-cis)-2(4H)-benzofuranone, 5,6,7,7a-tetrahydro-3,6-dimethyl-, (6R,7aS)-3,6-dimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one75684-66-1DTXSID30226599InChI=1/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h6,9H,3-5H2,1-2H3/t6-,9+/m1/sM282R422LIUNII-M282R422LI
Cross References
Trusted external identifiers retained for this final record.
Cas
13341-72-5
Herb
HBIN011098HBIN012775
Tcmsp
MOL011568MOL012244
Sym Map
SMIT12448SMIT13029
Pub Chem
64287693909243
Tcmbank
TCMBANKIN028249TCMBANKIN032712
Etcm Ingredient
(6R,7aS)-3,6-dimethyl-5,6,7,7a-tetrahydro-4H-benzofuran-2-one5,6,7,7a-tetrahydro-4,4,7a-trimethy-2(4H)-benzofuranone
Itcmdb Generated
ITX-INGREDIENT-94BFEA8B02A2ITX-INGREDIENT-B662E73E4F48
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h4,6-7,9H,3,5H2,1-2H3/t6-,7+,9-/m1/s1InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h6,9H,3-5H2,1-2H3/t6-,9+/m1/s1
Mol Wt
166.22
Cas Id
13341-72-5
Smiles
CC1CCC2=C(C(=O)OC2C1)C
Mol Log P
1.90422.0483
Version
v1,v2
In Ch Ikey
NOSVNHVKMHWUAI-BKPPORCPSA-NVUVQBYIJRDUVHT-MUWHJKNJSA-N
Ob Score
77.7877.78036977.7803691581.77381.773013
Suppress
0
Num Hdonors
0
Drug Likeness
0.4060.515
Num Hacceptors
2
Isomeric Smiles
C[C@@H]1CC=C2[C@@H](C(=O)O[C@@H]2C1)CC[C@@H]1CCC2=C(C(=O)O[C@H]2C1)C
Molecule Weight
166.24
Canonical Smiles
CC1CC=C2C(C(=O)OC2C1)CCC1CCC2=C(C(=O)OC2C1)C
Molecular Weight
166.100
Molecular Weight
166.22
Molecular Formula
C10H14O2
Molecular Formula
C10H14O2
Molecular Formula
C10H14O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.1100.141
Quantitative Estimate Of Drug Likeness（Qed）
0.642