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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 51695
- Core Entity Id
- 94706
- Source Entity Count
- 1
- Preferred Name
- humulene epoxide II
- Name En
- Pubchem Id
- 92476330
- Smiles Canonical
- C/C1=C/CC(C)(C)/C=C\C[C@@]2(C)O[C@@H]2CC1
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3500
- Inchikey
- QTGAEXCCAPTGLB-SGRRRNBRSA-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-/t13-,15-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.8010
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 12.5300
- Molecular Volume
- 216.7700
- Alogp
- 3.8010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Humulene epoxide II
Role
preferred
Source
TCMBank
Preferred
Yes
Name
humulene,epoxide,ii
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
白豆蔻;啤酒花;红球姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
茵陈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia scoparia
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BAI DOU KOU;PI JIU HUA;HONG QIU JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Round Cardamom;European Hop Female-flower;Zerumbet Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
humulene,epoxide,ii白豆蔻;啤酒花;红球姜茵陈Artemisia scopariaBAI DOU KOU;PI JIU HUA;HONG QIU JIANGRound Cardamom;European Hop Female-flower;Zerumbet GingerVirgate wormwood herb4.利水渗湿药(27-27)dampness-resolving medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN040693TCMBANKIN051776
Etcm Ingredient
(-)-humulene epoxide IIHumulene epoxide IIhumulene,epoxide,ii
Itcmdb Generated
ITX-INGREDIENT-4872A3FFEDDCITX-INGREDIENT-7F4B3D3B3273ITX-INGREDIENT-8A33A531F97AITX-INGREDIENT-D8DC8A758A85ITX-INGREDIENT-F3889495B930
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.20281
Jx
2.08145
Jy
2.11938
Bic
0.75397
Cic
0.79718
Phi
3.00047
Sic
0.8007
Log D
3.801
Sc 0
16
Sc 1
17
Sc 2
26
Alog P
3.801
Chi 0
11.8116
Chi 1
7.41323
Chi 2
7.79404
Pmi X
127.131127.158
Energy
79.0383.23
Sc 3 C
10
Sc 3 P
27
Smiles
[C@]12(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])/C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])\C([H])=C([H])/C1([H])[H])O2[C@]12([H])[C@@](C([H])([H])[H])(O1)C([H])([H])\C([H])=C([H])\C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])C2([H])[H]
Zagreb
86
37 Flag
37
Chi 3 C
2.4427
Chi 3 P
5.25734
Chi V 0
11.0461
Chi V 1
6.42459
Chi V 2
6.3075
C Count
15
Kappa 1
12.4567
Kappa 2
4.34911
Kappa 3
3.49519
N Count
0
O Count
1
P Count
0
Sc 3 Ch
1
S Count
0
Alog P Mr
70.307
Chi 3 Ch
0.20412
Dipole X
2.044992.07658
Dipole Y
-0.00337-0.06336
Dipole Z
-0.01554-0.01566
Iac Mean
1.10586
Is Chiral
0
Tcm Name
白豆蔻;啤酒花;红球姜茵陈
Admet Bbb
0.879
Chi V 3 C
1.88758
Chi V 3 P
3.78717
Es Sum D O
0
Es Sum T N
0
E Adj Equ
196.499
E Adj Mag
296.423
Hba Count
1
Hbd Count
0
Iac Total
44.2347
Jurs Rasa
0.919780.92136
Jurs Rncg
0.3743
Jurs Rncs
11.5505
Jurs Rpcg
0.52117
Jurs Rpcs
0.125870.25175
Jurs Rpsa
0.078630.08021
Jurs Sasa
384.694392.423
Jurs Tasa
353.836361.565
Jurs Tpsa
30.8581
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
60.126460.1604
Shadow Xz
38.76638.9135
Shadow Yz
36.284437.2749
Shadow Nu
1.599711.6261
Tcm Name2
Artemisia scopariaBAI DOU KOU;PI JIU HUA;HONG QIU JIANG
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/3928.mol2/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia scoparia/structure/humulene epoxide II.mol2
Reference
6, 1521
Chi V 3 Ch
0.11785
Dipole Mag
2.046032.07664
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
5.815
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.9118
Kappa 2 Am
4.03024
Kappa 3 Am
3.21437
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
7.065
Es Sum Dss C
1.515
Es Sum S Ch3
9.098
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-358.609-364.889
Jurs Dpsa 3
28.255928.7854
Jurs Fnsa 1
0.964910.96609
Jurs Fnsa 2
-0.94338-0.94453
Jurs Fnsa 3
-0.07028-0.07047
Jurs Fpsa 1
0.03390.03508
Jurs Fpsa 2
0.006210.00642
Jurs Fpsa 3
0.002980.00308
Jurs Pnsa 1
371.652378.656
Jurs Pnsa 2
-363.354-370.202
Jurs Pnsa 3
-27.108-27.5759
Jurs Ppsa 1
13.042413.767
Jurs Ppsa 3
1.147841.20952
Jurs Wnsa 1
142.972148.593
Jurs Wnsa 2
-139.78-145.276
Jurs Wnsa 3
-10.4283-10.8214
Jurs Wpsa 1
5.017335.40248
Jurs Wpsa 3
0.441560.47464
Num Pi Bonds
0
Tcm Name En
Round Cardamom;European Hop Female-flower;Zerumbet GingerVirgate wormwood herb
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
3.利水退黄药(5-5)
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
4.598
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.487
Es Sum Sss Nh
0
Es Sum Ssss C
0.42
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
3.801
Admet Ext Ppb
-0.138405
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
3
Es Count Dss C
1
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 Fragments
1
Num Hydrogens
24
Num Ring Bonds
13
Organic Count
16
Rad Of Gyration
2.28412.28616
Shadow Xyfrac
0.681290.68439
Shadow Xzfrac
0.704960.71753
Shadow Yzfrac
0.666660.66875
Strain Energy
10.2313.59
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
220.183
Molecular Sasa
425.227
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
9.338499.35143
Shadow Ylength
9.407629.44273
Shadow Zlength
5.785365.90275
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and anti-icteric medicinal
Admet Bbb Level
0
Molecular Savol
363.537
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.14312
Admet Solubility
-4.954
Minimized Energy
68.869.64
Molecular Weight
220.180
Molecular Volume
216.77217.11
Molecular Weight
220.35
Num Macro Chains
0
Molecular Formula
C15H24O
Molecular Formula
C15H24O
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
-4.663
Admet Ext Hepatotoxic
-5.8748
Admet Unknown Alog P98
0
Molecular Surface Area
274.37
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
0.053
Admet Ext Ppb Applicability#Md
9.73294
Fda Maximum Daily Dose (Fdamdd)
0.2960.8750.902
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.4464
Admet Ext Ppb Applicability#Mdpvalue
0.953347
Molecular Fractional Polar Surface Area
0.045
Admet Ext Hepatotoxic Applicability#Md
11.6687
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001099
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000598
Quantitative Estimate Of Drug Likeness（Qed）
0.439