ITCMDBv1
IngredientID 13824

Caryophyllene epoxid

C15H24O

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Herb: 12Ingredient: 1Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13824
Core Entity Id
18535
Source Entity Count
1
Preferred Name
Caryophyllene epoxid
Name En
Pubchem Id
14350
Smiles Canonical
C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C
Molecular Formula
C15H24O
Molecular Weight
220.3560
Inchikey
NVEQFIOZRFFVFW-UHFFFAOYSA-N
Inchi
InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3
Isomeric Smiles
CC1(CC2C1CCC3(C(O3)CCC2=C)C)C
Cas Id
Ob Score
Mol Logp
3.9364
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
0
Drug Likeness
0.4450
Polar Surface Area
12.5300
Molecular Volume
211.2800
Alogp
3.5190

Names

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

Name
Caryophyllene Epoxid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Caryophyllene Epoxid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Caryophyllene Epoxide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Caryophyllene epoxid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Caryophyllene epoxid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Caryophyllene epoxid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caryophyllene epoxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
黄蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Virgate Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13877-94-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
13877-94-6
Role
alias
Source
HERB_v2
Preferred
No
Name
17627-43-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
17627-43-9
Role
alias
Source
HERB_v2
Preferred
No
Name
4,12,12-trimethyl-9-methylene-5-oxatricyclo[8.2.0.04,6]dodecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,12,12-trimethyl-9-methylene-5-oxatricyclo[8.2.0.04,6]dodecane
Role
alias
Source
HERB_v2
Preferred
No
Name
4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5-Epoxy-4,11,11-trimethyl-8-methylenebicyclo(7.2.0)undecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-epoxy-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undecane
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Oxatricyclo[8.2.0.04,6]dodecane, 4,12,12-trimethyl-9-methylene-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Oxatricyclo[8.2.0.04,6]dodecane, 4,12,12-trimethyl-9-methylene-
Role
alias
Source
HERB_v2
Preferred
No
Name
Caryophylene oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Caryophylene oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caryophyllene alpha-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caryophyllene alpha-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Caryophyllene epoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Caryophyllene epoxide
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Caryophyllene Epoxide黄蒿HUANG HAOVirgate Wormwood13877-94-617627-43-94,12,12-trimethyl-9-methylene-5-oxatricyclo[8.2.0.04,6]dodecane4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane4,5-Epoxy-4,11,11-trimethyl-8-methylenebicyclo(7.2.0)undecane4,5-epoxy-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undecane5-Oxatricyclo[8.2.0.04,6]dodecane, 4,12,12-trimethyl-9-methylene-Caryophylene oxideCaryophyllene alpha-oxide

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019821
Npass
NPC106250
Tcmid
30751
Sym Map
SMIT22837
Pub Chem
14350
Tcmbank
TCMBANKIN029627
Etcm Ingredient
Caryophyllene epoxide
Itcmdb Generated
ITX-INGREDIENT-3A0AAB4924D0ITX-INGREDIENT-5BD806EDB3B7ITX-INGREDIENT-C7C9E72F5806

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.20281
Jx
1.75448
Jy
1.78328
Bic
0.75397
Cic
0.79718
Phi
2.11696
Sic
0.8007
Log D
3.519
Sc 0
16
Sc 1
18
Sc 2
30
Type
Other ingredients
Alog P
3.519
Chi 0
11.552
Chi 1
7.42326
Chi 2
8.11143
In Ch I
InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3
Mol Wt
220.3559999999999
Pmi X
89.6042
Energy
108.79
Sc 3 C
12
Sc 3 P
38
Smiles
C1([H])([H])[C@@](C([H])([H])[H])(O2)[C@]2([H])C([H])([H])C([H])([H])C(=C([H])[H])[C@@]([H])(C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])[C@@]3([H])C1([H])[H]
Zagreb
96
Chi 3 C
2.48703
Chi 3 P
6.34428
Chi V 0
10.8829
Chi V 1
6.77814
Chi V 2
7.06044
Kappa 1
11.1111
Kappa 2
3.26666
Kappa 3
1.76454
Mol Log P
3.936400000000003
Sc 3 Ch
1
Version
v1,v2v2
Alog P Mr
66.211
Chi 3 Ch
0.20412
Dipole X
2.35898
Dipole Y
-0.19524
Dipole Z
-0.82668
Iac Mean
1.10586
In Ch Ikey
NVEQFIOZRFFVFW-UHFFFAOYSA-N
Is Chiral
0
Suppress
01
Tcm Name
黄蒿
Admet Bbb
0.792
Chi V 3 C
2.06349
Chi V 3 P
5.35674
Es Sum D O
0
Es Sum T N
0
E Adj Equ
223.978
E Adj Mag
354.413
Hba Count
1
Hbd Count
0
Iac Total
44.2347
Jurs Rasa
0.92263
Jurs Rncg
0.39469
Jurs Rncs
11.9258
Jurs Rpcg
0.51304
Jurs Rpcs
0.37174
Jurs Rpsa
0.07736
Jurs Sasa
390.572
Jurs Tasa
360.357
Jurs Tpsa
30.2152
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
58.4606
Shadow Xz
41.3959
Shadow Yz
34.368
Shadow Nu
1.69261
Tcm Name2
HUANG HAO
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/1227.mol2
Reference
2, 660
Chi V 3 Ch
0.11785
Dipole Mag
2.50725
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
5.863
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.829
Kappa 2 Am
3.12784
Kappa 3 Am
1.67711
Num Hdonors
0
Num Chains
4
Num Rings3
1
Num Rings4
1
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
4.325
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.503
Es Sum S Ch3
7.145
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-360.623
Jurs Dpsa 3
29.6223
Jurs Fnsa 1
0.96165
Jurs Fnsa 2
-0.89246
Jurs Fnsa 3
-0.07249
Jurs Fpsa 1
0.03834
Jurs Fpsa 2
0.00688
Jurs Fpsa 3
0.00335
Jurs Pnsa 1
375.598
Jurs Pnsa 2
-348.567
Jurs Pnsa 3
-28.3102
Jurs Ppsa 1
14.9746
Jurs Ppsa 3
1.31215
Jurs Wnsa 1
146.698
Jurs Wnsa 2
-136.141
Jurs Wnsa 3
-11.0572
Jurs Wpsa 1
5.84867
Jurs Wpsa 3
0.51249
Num Pi Bonds
0
Tcm Name En
Virgate Wormwood
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
6.355
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.208
Es Sum Sss Nh
0
Es Sum Ssss C
0.763
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
3.519
Admet Ext Ppb
-0.490712
Drug Likeness
0.445
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
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
3
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
14
Organic Count
16
Rad Of Gyration
2.32011
Shadow Xyfrac
0.67173
Shadow Xzfrac
0.67245
Shadow Yzfrac
0.66841
Strain Energy
16.09
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
220.183
Molecular Sasa
397.227
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
10.2076
Shadow Ylength
8.52588
Shadow Zlength
6.03069
Admet Bbb Level
0
Isomeric Smiles
CC1(CC2C1CCC3(C(O3)CCC2=C)C)C
Molecular Savol
337.135
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.21705
Admet Solubility
-4.943
Canonical Smiles
CC1(CC2C1CCC3(C(O3)CCC2=C)C)C
Herb Alias Names
Caryophyllene epoxide13877-94-617627-43-9Caryophylene oxide4,12,12-trimethyl-9-methylene-5-oxatricyclo[8.2.0.04,6]dodecaneCaryophyllene alpha-oxide5-Oxatricyclo[8.2.0.04,6]dodecane, 4,12,12-trimethyl-9-methylene-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.04,6]dodecane4,5-epoxy-4,11,11-trimethyl-8-methylenebicyclo[7.2.0]undecane4,5-Epoxy-4,11,11-trimethyl-8-methylenebicyclo(7.2.0)undecane
Minimized Energy
92.7
Molecular Weight
220.180
Molecular Volume
211.28
Molecular Weight
220.35
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
18
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2444.0
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
-3.932
Admet Ext Hepatotoxic
-3.86286
Admet Unknown Alog P98
0
Molecular Surface Area
254.52
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
0.057
Admet Ext Ppb Applicability#Md
9.62848
Fda Maximum Daily Dose (Fdamdd)
0.591
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.4032
Admet Ext Ppb Applicability#Mdpvalue
0.965946
Molecular Fractional Polar Surface Area
0.049
Admet Ext Hepatotoxic Applicability#Md
11.0292
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000116
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.005645
Quantitative Estimate Of Drug Likeness（Qed）
0.445