Relationship Network
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Herb: 12Ingredient: 1Target: 5Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8224
- Core Entity Id
- 12314
- Source Entity Count
- 1
- Preferred Name
- Dihydro-actinidiolide
- Name En
- Pubchem Id
- 14158699
- Smiles Canonical
- CC1(CCCC2(C1=CC(=O)O2)C)C
- Molecular Formula
- C11H14O3
- Molecular Weight
- 180.2470
- Inchikey
- DJSMGUVSIWKZJW-LLVKDONJSA-N
- Inchi
- InChI=1S/C11H14O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4H,5-6H2,1-3H3/t11-/m1/s1
- Isomeric Smiles
- C[C@@]12CC(=O)CC(C1=CC(=O)O2)(C)C
- Cas Id
- 15356-74-8
- Ob Score
- 40.4780
- Mol Logp
- 1.6174
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(7Ar)-4,4,7A-Trimethyl-6,7-Dihydro-5H-Benzofuran-2-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dihydroactinidiolide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(7Ar)-4,4,7A-Trimethyl-6,7-Dihydro-5H-Benzofuran-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(7aR)-4,4,7a-trimethyl-6,7-dihydro-5H-benzofuran-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(7aR)-4,4,7a-trimethyl-6,7-dihydro-5H-benzofuran-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(7ar)-4,4,7a-trimethyl-6,7-dihydro-5h-benzofuran-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(7ar)-4,4,7a-trimethyl-6,7-dihydro-5h-benzofuran-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydro-actinidiolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydro-actinidiolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydroactinidiolide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1133-04-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
1133-04-6
Role
alias
Source
HERB_v2
Preferred
No
Name
17092-92-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
17092-92-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (7aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (7aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Benzofurandione, 4,5,7,7a-tetrahydro-4,4,7a-trimethyl-, (7aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Benzofurandione, 4,5,7,7a-tetrahydro-4,4,7a-trimethyl-, (7aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-oxo-3,4-dihydro-actinidiolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-oxo-3,4-dihydro-actinidiolide
Role
alias
Source
HERB_v2
Preferred
No
Name
4IGM2F047G
Role
alias
Source
itcmdb_public
Preferred
No
Name
4IGM2F047G
Role
alias
Source
HERB_v2
Preferred
No
Name
Actinidiolide, dihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Actinidiolide, dihydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
DIHYDROACTINIDIOLIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DIHYDROACTINIDIOLIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
DJSMGUVSIWKZJW-LLVKDONJSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
DJSMGUVSIWKZJW-LLVKDONJSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
Dehydrololiolide, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Dehydrololiolide, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 357087
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 357087
Role
alias
Source
itcmdb_public
Preferred
No
Name
O3M4862R3R
Role
alias
Source
HERB_v2
Preferred
No
Name
O3M4862R3R
Role
alias
Source
itcmdb_public
Preferred
No
Name
R-DIHYDROACTINIDIOLIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
R-DIHYDROACTINIDIOLIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-4IGM2F047G
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4IGM2F047G
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-O3M4862R3R
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-O3M4862R3R
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(7Ar)-4,4,7A-Trimethyl-6,7-Dihydro-5H-Benzofuran-2-OneDihydroactinidiolide1133-04-617092-92-12(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (7aR)-2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (R)-2,6-Benzofurandione, 4,5,7,7a-tetrahydro-4,4,7a-trimethyl-, (7aR)-3-oxo-3,4-dihydro-actinidiolide4IGM2F047GActinidiolide, dihydro-DJSMGUVSIWKZJW-LLVKDONJSA-NDehydrololiolide, (R)-NSC 357087O3M4862R3RR-DIHYDROACTINIDIOLIDEUNII-4IGM2F047GUNII-O3M4862R3R
Cross References
Trusted external identifiers retained for this final record.
Cas
15356-74-8
Herb
HBIN013056HBIN023802HBIN023803
Npass
NPC302877NPC79783
Tcmid
3265432932
Tcmsp
MOL004741
Sym Map
SMIT06601SMIT23572
Pub Chem
141586996432173
Tcmbank
TCMBANKIN059653
Etcm Ingredient
(7aR)-4,4,7a-trimethyl-6,7-dihydro-5H-benzofuran-2-one
Itcmdb Generated
ITX-INGREDIENT-510A8A5DFEE4ITX-INGREDIENT-53832E32BD2C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C11H14O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4H,5-6H2,1-3H3/t11-/m1/s1InChI=1S/C11H16O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h7H,4-6H2,1-3H3/t11-/m1/s1
Mol Wt
180.247194.23
Cas Id
15356-74-8
Smiles
CC1(CCCC2(C1=CC(=O)O2)C)C
Mol Log P
1.61742.438400000000001
Version
v1,v2v2
In Ch Ikey
DJSMGUVSIWKZJW-LLVKDONJSA-NIMKHDCBNRDRUEB-LLVKDONJSA-N
Ob Score
40.47840.4780889140.478089
Suppress
0
Num Hdonors
0
Drug Likeness
0.5350.55
Num Hacceptors
23
Isomeric Smiles
C[C@@]12CC(=O)CC(C1=CC(=O)O2)(C)CC[C@@]12CCCC(C1=CC(=O)O2)(C)C
Molecule Weight
180.27
Canonical Smiles
CC1(CC(=O)CC2(C1=CC(=O)O2)C)CCC1(CCCC2(C1=CC(=O)O2)C)C
Herb Alias Names
17092-92-1DIHYDROACTINIDIOLIDEActinidiolide, dihydro-2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (7aR)-R-DIHYDROACTINIDIOLIDE(R)-DIHYDROACTINIDIOLIDE2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (R)-O3M4862R3RNSC 357087UNII-O3M4862R3R
Molecular Weight
180.120
Molecular Weight
180.24
Molecular Formula
C11H16O2
Molecular Formula
C11H16O2
Molecular Formula
C11H14O3C11H16O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.212
Quantitative Estimate Of Drug Likeness（Qed）
0.535