ITCMDBv1
IngredientID 18321

Epoxycyperene

C15H24O

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18321
Core Entity Id
23541
Source Entity Count
1
Preferred Name
Epoxycyperene
Name En
Pubchem Id
12308850
Smiles Canonical
CC1CCC2CC34C1(C2(C)C)CCC3(O4)C
Molecular Formula
C15H24O
Molecular Weight
220.3560
Inchikey
ZIEAVLBEUVSHIU-UHFFFAOYSA-N
Inchi
InChI=1S/C15H24O/c1-10-5-6-11-9-15-13(4,16-15)7-8-14(10,15)12(11,2)3/h10-11H,5-9H2,1-4H3
Isomeric Smiles
CC1CCC2CC34C1(C2(C)C)CCC3(O4)C
Cas Id
Ob Score
Mol Logp
3.7703
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
0
Drug Likeness
0.5660
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Epoxycyperene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epoxycyperene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Epoxycyperene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
epoxycyperene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1aR,3aR,4R,7R,8aS)-1a,4,9,9-Tetramethyloctahydro-3a,7-methanoazuleno[1,8a-b]oxirene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1aR,3aR,4R,7R,8aS)-1a,4,9,9-Tetramethyloctahydro-3a,7-methanoazuleno[1,8a-b]oxirene
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-3a.beta.,7-Methanoazulene, 1.alpha.,8a.alpha.-epoxy-2,3,4,5,6,7.alpha.,8,8a-octahydro-1,4.alpha.,9,9-tetramethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-3a.beta.,7-Methanoazulene, 1.alpha.,8a.alpha.-epoxy-2,3,4,5,6,7.alpha.,8,8a-octahydro-1,4.alpha.,9,9-tetramethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-3a,7-Methano-3H-azuleno[1,8a-b]oxirene, hexahydro-1a,4,9,9-tetramethyl-, (1aR,3aR,4R,7R,8aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-3a,7-Methano-3H-azuleno[1,8a-b]oxirene, hexahydro-1a,4,9,9-tetramethyl-, (1aR,3aR,4R,7R,8aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-3a,7-Methano-3H-azuleno[1,8a-b]oxirene, hexahydro-1a,4,9,9-tetramethyl-, [1aR-(1a.alpha.,3a.alpha.,4.beta.,7.alpha.,8aS*)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-3a,7-Methano-3H-azuleno[1,8a-b]oxirene, hexahydro-1a,4,9,9-tetramethyl-, [1aR-(1a.alpha.,3a.alpha.,4.beta.,7.alpha.,8aS*)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyperene epoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyperene epoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
ZIEAVLBEUVSHIU-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
ZIEAVLBEUVSHIU-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1aR,3aR,4R,7R,8aS)-1a,4,9,9-Tetramethyloctahydro-3a,7-methanoazuleno[1,8a-b]oxirene1H-3a.beta.,7-Methanoazulene, 1.alpha.,8a.alpha.-epoxy-2,3,4,5,6,7.alpha.,8,8a-octahydro-1,4.alpha.,9,9-tetramethyl-4H-3a,7-Methano-3H-azuleno[1,8a-b]oxirene, hexahydro-1a,4,9,9-tetramethyl-, (1aR,3aR,4R,7R,8aS)-4H-3a,7-Methano-3H-azuleno[1,8a-b]oxirene, hexahydro-1a,4,9,9-tetramethyl-, [1aR-(1a.alpha.,3a.alpha.,4.beta.,7.alpha.,8aS*)]-Cyperene epoxideZIEAVLBEUVSHIU-UHFFFAOYSA-N

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN025447
Npass
NPC33506
Tcmid
7063
Pub Chem
1230885012308851
Tcmbank
TCMBANKIN042579
Etcm Ingredient
Epoxycyperene
Itcmdb Generated
ITX-INGREDIENT-4956D9E8E897

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C15H24O/c1-10-5-6-11-9-15-13(4,16-15)7-8-14(10,15)12(11,2)3/h10-11H,5-9H2,1-4H3
Mol Wt
220.3559999999999
Smiles
CC1CCC2CC34C1(C2(C)C)CCC3(O4)C
Mol Log P
3.770300000000003
In Ch Ikey
ZIEAVLBEUVSHIU-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/07064.mol2
Reference
5129
Num Hdonors
0
Drug Likeness
0.566
Num Hacceptors
1
Isomeric Smiles
CC1CCC2CC34C1(C2(C)C)CCC3(O4)C
Canonical Smiles
CC1CCC2CC34C1(C2(C)C)CCC3(O4)C
Herb Alias Names
Cyperene epoxideZIEAVLBEUVSHIU-UHFFFAOYSA-N(1aR,3aR,4R,7R,8aS)-1a,4,9,9-Tetramethyloctahydro-3a,7-methanoazuleno[1,8a-b]oxirene1H-3a.beta.,7-Methanoazulene, 1.alpha.,8a.alpha.-epoxy-2,3,4,5,6,7.alpha.,8,8a-octahydro-1,4.alpha.,9,9-tetramethyl-4H-3a,7-Methano-3H-azuleno[1,8a-b]oxirene, hexahydro-1a,4,9,9-tetramethyl-, (1aR,3aR,4R,7R,8aS)-4H-3a,7-Methano-3H-azuleno[1,8a-b]oxirene, hexahydro-1a,4,9,9-tetramethyl-, [1aR-(1a.alpha.,3a.alpha.,4.beta.,7.alpha.,8aS*)]-
Molecular Weight
220.180
Molecular Weight
220.35 g/mol
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.871
Quantitative Estimate Of Drug Likeness（Qed）
0.566