Relationship Network
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39897
- Core Entity Id
- 77514
- Source Entity Count
- 1
- Preferred Name
- (1r,3s,6r)-1,3,7,7-tetramethyl-2-oxabicyclo[ 4,4,0]dec-9-ene
- Name En
- Pubchem Id
- 91746670
- Smiles Canonical
- CC1CCC2C(CC=CC2(O1)C)(C)C
- Molecular Formula
- C13H22O
- Molecular Weight
- 194.3180
- Inchikey
- IVTQSEFLDHBCDZ-DMDPSCGWSA-N
- Inchi
- InChI=1S/C13H22O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,9-11H,6-8H2,1-4H3/t10-,11+,13+/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@H]2[C@](O1)(C=CCC2(C)C)C
- Cas Id
- Ob Score
- 44.4017
- Mol Logp
- 3.5463
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1R,3S,6R)-1,3,7,7-Tetramethyl-2-Oxabicyclo[ 4,4,0]Dec-9-Ene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R,3S,6R)-1,3,7,7-Tetramethyl-2-Oxabicyclo[ 4,4,0]dec-9-ene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R,3S,6R)-1,3,7,7-Tetramethyl-2-Oxabicyclo[ 4,4,0]dec-9-ene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1r,3s,6r)-1,3,7,7-tetramethyl-2-oxabicyclo[ 4,4,0]dec-9-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r,3s,6r)-1,3,7,7-tetramethyl-2-oxabicyclo[ 4,4,0]dec-9-ene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S,4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene
Role
alias
Source
itcmdb_public
Preferred
No
Name
63335-66-0
Role
alias
Source
HERB_v2
Preferred
No
Name
63335-66-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydroedulan I
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydroedulan I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q67879843
Role
alias
Source
HERB_v2
Preferred
No
Name
Q67879843
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,4A,5,6,8A-Hexahydro-2,5,5,8A-Tetramethyl-(2A,4A,8A)-2H-1-Benzopyran
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,4,4a,5,6,8a-Hexahydro-2,5,5,8a-tetramethyl-(2a,4a,8a)-2H-1-Benzopyran
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4,4a,5,6,8a-hexahydro-2,5,5,8a-tetramethyl-(2a,4a,8a)-2h-1-benzopyran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2S,4As,8Ar)-2,5,5,8A-Tetramethyl-3,4,4A,6-Tetrahydro-2H-Chromene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S,4aS,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s,4as,8ar)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2h-chromene
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(2S,4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene63335-66-0Dihydroedulan IQ678798433,4,4A,5,6,8A-Hexahydro-2,5,5,8A-Tetramethyl-(2A,4A,8A)-2H-1-Benzopyran(2S,4As,8Ar)-2,5,5,8A-Tetramethyl-3,4,4A,6-Tetrahydro-2H-Chromene
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003110HBIN007229HBIN006742
Tcmsp
MOL012300MOL012310MOL013221
Sym Map
SMIT13071SMIT13081SMIT13904
Pub Chem
917466709348507311116929
Tcmbank
TCMBANKIN014510TCMBANKIN027421TCMBANKIN015471
Etcm Ingredient
(1R,3S,6R)-1,3,7,7-Tetramethyl-2-Oxabicyclo[ 4,4,0]dec-9-ene3,4,4a,5,6,8a-Hexahydro-2,5,5,8a-tetramethyl-(2a,4a,8a)-2H-1-Benzopyran(2S,4aS,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene
Itcmdb Generated
ITX-INGREDIENT-01D77F7A2E3DITX-INGREDIENT-4A2FCFEF2ED7ITX-INGREDIENT-EA161855C64D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H22O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,9-11H,6-8H2,1-4H3/t10-,11+,13+/m0/s1
Mol Wt
194.318
Mol Log P
3.546300000000002
Version
v1,v2
In Ch Ikey
IVTQSEFLDHBCDZ-DMDPSCGWSA-N
Ob Score
44.40174144.4017410844.402
Suppress
0
Num Hdonors
0
Drug Likeness
0.536
Num Hacceptors
1
Isomeric Smiles
C[C@H]1CC[C@H]2[C@](O1)(C=CCC2(C)C)C
Molecule Weight
194.35
Canonical Smiles
CC1CCC2C(CC=CC2(O1)C)(C)C
Herb Alias Names
Dihydroedulan IQ67879843(2S,4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene63335-66-0
Molecular Weight
194.170
Molecular Weight
194.35
Molecular Formula
C13H22O
Molecular Formula
C13H22O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.431
Quantitative Estimate Of Drug Likeness（Qed）
0.536