Relationship Network
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Herb: 4Ingredient: 1Target: 9Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 546
- Core Entity Id
- 3800
- Source Entity Count
- 1
- Preferred Name
- 2,3-epoxy-6,9-humuladiene
- Name En
- Pubchem Id
- 101417857
- Smiles Canonical
- CC1=CCCC2(C(O2)CC(C=CC1)(C)C)C
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3560
- Inchikey
- RKQDKXOBRXTSFS-UOAUIWSESA-N
- Inchi
- InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+/t13-,15-/m1/s1
- Isomeric Smiles
- C/C/1=C\CCC2(C(O2)CC(/C=C\C1)(C)C)C
- Cas Id
- 19888-33-6
- Ob Score
- 23.6587
- Mol Logp
- 4.2466
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1R,4E,7E,11R)-1,5,9,9-Tetramethyl-12-Oxabicyclo[9.1.0]Dodeca-4,7-Diene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1R,4E,7E,11R)-1,5,9,9-Tetramethyl-12-Oxabicyclo[9.1.0]Dodeca-4,7-Diene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R,4E,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R,4E,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1r,4e,7e,11r)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r,4e,7e,11r)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-diene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3-epoxy-6,9-humuladiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3-epoxy-6,9-humuladiene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-epoxy-6,9-humuladiene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEBI:228331
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228331
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL509909
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL509909
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401316379
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401316379
Role
alias
Source
itcmdb_public
Preferred
No
Name
Humulene, epoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Humulene, epoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL25275832
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL25275832
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3676673
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3676673
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-humulene epoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-humulene epoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Humulene Epoxide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Humulene epoxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
HumuleneepoxideⅡ
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Humuleneepoxideⅱ
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
humulene epoxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
.alpha.-humulene epoxide I
Role
alias
Source
HERB_v2
Preferred
No
Name
Humulene-6,7-epoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
RKQDKXOBRXTSFS-PIHCAMFYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,4E,7E,11R)-1,5,9,9-Tetramethyl-12-Oxabicyclo[9.1.0]Dodeca-4,7-DieneCHEBI:228331CHEMBL509909DTXSID401316379Humulene, epoxideSCHEMBL25275832SCHEMBL3676673alpha-humulene epoxideHumulene EpoxideHumuleneepoxideⅡ.alpha.-humulene epoxide IHumulene-6,7-epoxideRKQDKXOBRXTSFS-PIHCAMFYSA-N
Cross References
Trusted external identifiers retained for this final record.
Cas
19888-33-6
Herb
HBIN003118HBIN004089HBIN029606HBIN029607
Npass
NPC165755
Tcmid
36392
Tcmsp
MOL004275MOL010528
Sym Map
SMIT06221SMIT11563
Tcm Id
8925
Pub Chem
10141785714038843225594435352470
Tcmbank
TCMBANKIN015472TCMBANKIN032117TCMBANKIN005282TCMBANKIN005557
Etcm Ingredient
(1R,4E,7E,11R)-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dienehumulene epoxide
Itcmdb Generated
ITX-INGREDIENT-AD39FF71BB69ITX-INGREDIENT-FB68D630F4B9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+/t13-,15-/m1/s1InChI=1S/C15H24O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8+
Mol Wt
220.356
Cas Id
19888-33-6
Smiles
CC1=CCCC2(C(O2)CC(C=CC1)(C)C)C
Mol Log P
4.246600000000003
Version
v1,v2
In Ch Ikey
RKQDKXOBRXTSFS-UOAUIWSESA-NRKQDKXOBRXTSFS-ZYEZJADKSA-N
Ob Score
23.65865223.6586522123.659
Suppress
0
Num Hdonors
0
Drug Likeness
0.439
Num Hacceptors
1
Isomeric Smiles
C/C/1=C\CCC2(C(O2)CC(/C=C\C1)(C)C)CC/C/1=C\CC[C@@]2([C@H](O2)CC(/C=C/C1)(C)C)C
Molecule Weight
220.39
Canonical Smiles
CC1=CCCC2(C(O2)CC(C=CC1)(C)C)C
Herb Alias Names
alpha-humulene epoxideHumulene, epoxideCHEMBL509909SCHEMBL3676673CHEBI:228331DTXSID401316379
Molecular Weight
220.180
Molecular Weight
220.35
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.051
Quantitative Estimate Of Drug Likeness（Qed）
0.439