ITCMDBv1
IngredientID 21688

Epoxy humulene

C15H24O

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Herb: 12Ingredient: 1Target: 3Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21688
Core Entity Id
27291
Source Entity Count
1
Preferred Name
Epoxy humulene
Name En
Pubchem Id
10704181
Smiles Canonical
CC1=CCC(C=CCC2(C(O2)CC1)C)(C)C
Molecular Formula
C15H24O
Molecular Weight
220.3560
Inchikey
QTGAEXCCAPTGLB-PIHCAMFYSA-N
Inchi
InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+
Isomeric Smiles
C/C/1=C\CC(/C=C/CC2(C(O2)CC1)C)(C)C
Cas Id
Ob Score
33.2315
Mol Logp
4.2466
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
0
Drug Likeness
0.4390
Polar Surface Area
12.5300
Molecular Volume
220.5400
Alogp
4.1770

Names

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

Name
(1R,3E,7E,11R)-1,5,5,8-Tetramethyl-12-Oxabicyclo[9.1.0]Dodeca-3,7-Diene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Epoxy Humulene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Humulene-1,2-Epoxide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1R,3E,7E,11R)-1,5,5,8-Tetramethyl-12-Oxabicyclo[9.1.0]Dodeca-3,7-Diene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R,3E,7E,11R)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene;Humulene-1,2-epoxide;humulene epoxide ii;Epoxy humulene;1,5,5,8--tetramethyl--12--oxygen-containing ring [9. 1.0], 12-3,7--Diene;［1R-(1R* ,3E,7E, 11R * )］- 1,5,5,8- tetramethyl- 12- oxabicyclo［9. 1. 0］dodeca- 3,7- diene;humulene epoxide i;humulene epoxide iii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1r,3e,7e,11r)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r,3e,7e,11r)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epoxy Humulene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Epoxy humulene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Epoxy humulene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Humulene Epoxide I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Humulene epoxide III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Humulene epoxide III
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Humulene epoxide i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Humulene epoxide i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Humulene epoxide iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Humulene epoxide iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Humulene-1,2-Epoxide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Humulene-1,2-epoxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Humulene-1,2-epoxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
白豆蔻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI DOU KOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Round Cardamom
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Humulene epoxide II
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,3E,7E,11R)-1,5,5,8-Tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3E,7E,11R)-1,5,5,8-Tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3Z,7E)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3Z,7E)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
.alpha.-Humulene epoxide II
Role
alias
Source
HERB_v2
Preferred
No
Name
.alpha.-Humulene epoxide II
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Humulene epoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Humulene epoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5,5,8-Tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-, (1R,3E,7E,11R)
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5,5,8-Tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-, (1R,3E,7E,11R)
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-Oxabicyclo[9.1.0]dodeca-3,7-diene, 1,5,5,8-tetramethyl-, (E,E)-(1R,11R)-(-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-Oxabicyclo[9.1.0]dodeca-3,7-diene, 1,5,5,8-tetramethyl-, (E,E)-(1R,11R)-(-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
19888-34-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
19888-34-7
Role
alias
Source
HERB_v2
Preferred
No
Name
BSPBio_003049
Role
alias
Source
itcmdb_public
Preferred
No
Name
BSPBio_003049
Role
alias
Source
HERB_v2
Preferred
No
Name
CCG-38814
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCG-38814
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:195963
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:195963
Role
alias
Source
HERB_v2
Preferred
No
Name
EPOXY (1,11)HUMULENE
Role
alias
Source
HERB_v2
Preferred
No
Name
EPOXY (1,11)HUMULENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Humulene II epoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Humulene II epoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Humulene epoxide 2
Role
alias
Source
HERB_v2
Preferred
No
Name
Humulene epoxide 2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Humulene epoxide I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Humulene epoxide I
Role
alias
Source
HERB_v2
Preferred
No
Name
Humulene epoxide II
Role
alias
Source
HERB_v2
Preferred
No
Name
Humulene epoxyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Humulene epoxyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Humulene oxide II
Role
alias
Source
HERB_v2
Preferred
No
Name
Humulene oxide II
Role
alias
Source
itcmdb_public
Preferred
No
Name
Humulene-1,2-epoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Humulene-1,2-epoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
QTGAEXCCAPTGLB-PIHCAMFYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
QTGAEXCCAPTGLB-PIHCAMFYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
QTGAEXCCAPTGLB-ZYEZJADKSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
QTGAEXCCAPTGLB-ZYEZJADKSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spectrum5_000065
Role
alias
Source
HERB_v2
Preferred
No
Name
Spectrum5_000065
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3E,7E,11S)-1,5,5,8-Tetramethyl-12-Oxabicyclo[9.1.0]Dodeca-3,7-Diene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1S,3E,7E,11S)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1s,3e,7e,11s)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6,7-epoxy-2,9-humuladiene
Role
preferred
Source
HERB_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(1R,3E,7E,11R)-1,5,5,8-Tetramethyl-12-Oxabicyclo[9.1.0]Dodeca-3,7-DieneHumulene-1,2-Epoxide(1R,3E,7E,11R)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene;Humulene-1,2-epoxide;humulene epoxide ii;Epoxy humulene;1,5,5,8--tetramethyl--12--oxygen-containing ring [9. 1.0], 12-3,7--Diene;［1R-(1R* ,3E,7E, 11R * )］- 1,5,5,8- tetramethyl- 12- oxabicyclo［9. 1. 0］dodeca- 3,7- diene;humulene epoxide i;humulene epoxide iiiHumulene Epoxide IHumulene epoxide III白豆蔻BAI DOU KOURound Cardamom(-)-Humulene epoxide II(3Z,7E)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene.alpha.-Humulene epoxide II1,2-Humulene epoxide1,5,5,8-Tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-, (1R,3E,7E,11R)12-Oxabicyclo[9.1.0]dodeca-3,7-diene, 1,5,5,8-tetramethyl-, (E,E)-(1R,11R)-(-)-19888-34-7BSPBio_003049CCG-38814CHEBI:195963EPOXY (1,11)HUMULENEHumulene II epoxideHumulene epoxide 2Humulene epoxide IIHumulene epoxydeHumulene oxide IIQTGAEXCCAPTGLB-PIHCAMFYSA-NQTGAEXCCAPTGLB-ZYEZJADKSA-NSpectrum5_000065(1S,3E,7E,11S)-1,5,5,8-Tetramethyl-12-Oxabicyclo[9.1.0]Dodeca-3,7-Diene6,7-epoxy-2,9-humuladiene

Cross References

Trusted external identifiers retained for this final record.

Cas
19888-34-7
Herb
HBIN001585HBIN003023HBIN003094HBIN025457HBIN029605HBIN029608HBIN029609HBIN029610HBIN003245HBIN012090
Npass
NPC160996NPC196711NPC274681NPC313107
Tcmid
33280403004138941569967096719672
Tcmsp
MOL012410MOL000939
Sym Map
SMIT13164SMIT15789SMIT23815SMIT24454SMIT03431
Tcm Id
7610
Pub Chem
10704181132587053232742655363694546372112900741
Tcmbank
TCMBANKIN050670TCMBANKIN059977TCMBANKIN010685TCMBANKIN020813
Etcm Ingredient
Humulene epoxide III(1S,3E,7E,11S)-1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene
Itcmdb Generated
ITX-INGREDIENT-0A937735C1E0ITX-INGREDIENT-19E2171F9C6AITX-INGREDIENT-53A4843DBBDEITX-INGREDIENT-EEDF34A31661ITX-INGREDIENT-7E66F3480CDB

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.125
Jx
2.08981
Jy
2.12981
Bic
0.73565
Cic
0.875
Phi
3.25103
Sic
0.78125
Log D
4.177
Sc 0
16
Sc 1
17
Sc 2
25
Type
Other ingredients
Alog P
4.177
Chi 0
11.7591
Chi 1
7.488
Chi 2
7.50648
In Ch I
InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5+,12-8+/t13-,15-/m1/s1InChI=1S/C15H24O/c1-12-6-7-13-15(4,16-13)10-5-9-14(2,3)11-8-12/h5,8-9,13H,6-7,10-11H2,1-4H3/b9-5-,12-8+
Mol Wt
220.356
Pmi X
134.739
Energy
78.05
Sc 3 C
8
Sc 3 P
27
Smiles
CC1=CCC(C=CCC2(C(O2)CC1)C)(C)C[C@@]12([H])[C@]([H])(O1)C([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C2(C([H])([H])[H])C([H])([H])[H]
Zagreb
84
Chi 3 C
1.91234
Chi 3 P
5.07109
Chi V 0
11.0461
Chi V 1
6.45616
Chi V 2
6.13159
Kappa 1
12.4567
Kappa 2
4.70399
Kappa 3
3.49519
Mol Log P
4.246600000000003
Sc 3 Ch
1
Version
v1,v2v2
Alog P Mr
69.798
Chi 3 Ch
0.2357
Dipole X
1.72018
Dipole Y
0.34162
Dipole Z
0.06008
Iac Mean
1.10586
In Ch Ikey
QTGAEXCCAPTGLB-PIHCAMFYSA-NQTGAEXCCAPTGLB-UOAUIWSESA-NQTGAEXCCAPTGLB-ZYEZJADKSA-N
Is Chiral
0
Ob Score
33.23150433.2315042233.232
Suppress
0
Tcm Name
白豆蔻
Admet Bbb
0.996
Chi V 3 C
1.62299
Chi V 3 P
3.74786
Es Sum D O
0
Es Sum T N
0
E Adj Equ
192.054
E Adj Mag
282.193
Hba Count
1
Hbd Count
0
Iac Total
44.2347
Jurs Rasa
0.91659
Jurs Rncg
0.37412
Jurs Rncs
12.5067
Jurs Rpcg
0.50405
Jurs Rpcs
5.72194
Jurs Rpsa
0.0834
Jurs Sasa
400.791
Jurs Tasa
367.361
Jurs Tpsa
33.4296
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
62.7403
Shadow Xz
38.5178
Shadow Yz
39.7243
Shadow Nu
1.79932
Tcm Name2
BAI DOU KOU
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/3929.mol2
Reference
6, 1521
Chi V 3 Ch
0.13608
Dipole Mag
1.7548
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
5.84
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.9118
Kappa 2 Am
4.3668
Kappa 3 Am
3.21437
Num Hdonors
0
Num Chains
4
Num Rings3
1
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.793
Es Sum Dss C
3.022
Es Sum S Ch3
9.154
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-361.181
Jurs Dpsa 3
30.4481
Jurs Fnsa 1
0.95058
Jurs Fnsa 2
-0.93653
Jurs Fnsa 3
-0.07156
Jurs Fpsa 1
0.04941
Jurs Fpsa 2
0.00881
Jurs Fpsa 3
0.00441
Jurs Pnsa 1
380.986
Jurs Pnsa 2
-375.35
Jurs Pnsa 3
-28.68
Jurs Ppsa 1
19.8051
Jurs Ppsa 3
1.76807
Jurs Wnsa 1
152.696
Jurs Wnsa 2
-150.437
Jurs Wnsa 3
-11.4947
Jurs Wpsa 1
7.93772
Jurs Wpsa 3
0.70863
Num Pi Bonds
0
Tcm Name En
Round Cardamom
Admet Psa 2 D
8.93
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.682
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.954
Es Sum Sss Nh
0
Es Sum Ssss C
0.302
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
4.177
Admet Ext Ppb
1.37366
Drug Likeness
0.439
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
Es Count S Ch3
4
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
13
Organic Count
16
Rad Of Gyration
2.17505
Shadow Xyfrac
0.60595
Shadow Xzfrac
0.66937
Shadow Yzfrac
0.68236
Strain Energy
12.23
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
220.183
Molecular Sasa
429.629
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
10.1164
Shadow Ylength
10.2347
Shadow Zlength
5.68808
Admet Bbb Level
0
Isomeric Smiles
C/C/1=C\CC(/C=C/CC2(C(O2)CC1)C)(C)CC/C/1=C\CC(/C=C/C[C@@]2([C@H](O2)CC1)C)(C)CC/C/1=C\CC(/C=C\CC2(C(O2)CC1)C)(C)C
Molecular Savol
366.618
Molecule Weight
220.39
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.941798
Admet Solubility
-5.239
Canonical Smiles
CC1=CCC(C=CCC2(C(O2)CC1)C)(C)C
Herb Alias Names
Humulene epoxide II(-)-Humulene epoxide IIHumulene epoxide 2Humulene II epoxideHumulene-1,2-epoxide19888-34-7Humulene oxide II1,5,5,8-Tetramethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-, (1R,3E,7E,11R)12-Oxabicyclo[9.1.0]dodeca-3,7-diene, 1,5,5,8-tetramethyl-, (E,E)-(1R,11R)-(-)-
Minimized Energy
65.82
Molecular Weight
220.180
Molecular Volume
220.54
Molecular Weight
220.35220.35 g/mol
Molecule Formula
C15H24O
Num Macro Chains
0
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
22.682
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.071
Admet Ext Hepatotoxic
-7.57966
Admet Unknown Alog P98
0
Molecular Surface Area
271.16
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
12.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.052
Admet Ext Ppb Applicability#Md
9.69993
Fda Maximum Daily Dose (Fdamdd)
0.482
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.9019
Admet Ext Ppb Applicability#Mdpvalue
0.957673
Molecular Fractional Polar Surface Area
0.046
Admet Ext Hepatotoxic Applicability#Md
9.27979
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003638
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.322521
Quantitative Estimate Of Drug Likeness（Qed）
0.439