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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10362
- Core Entity Id
- 14679
- Source Entity Count
- 1
- Preferred Name
- Alpha-humulenol acetate
- Name En
- Pubchem Id
- 5318106
- Smiles Canonical
- C=C1CC/C=C(\C)C/C=C/C(C)(C)C[C@@H]1OC(C)=O
- Molecular Formula
- C17H26O2
- Molecular Weight
- 262.3930
- Inchikey
- OHQVPALDBPHRKN-KRGQLDPDSA-N
- Inchi
- InChI=1S/C17H26O2/c1-13-8-6-10-14(2)16(19-15(3)18)12-17(4,5)11-7-9-13/h7-8,11,16H,2,6,9-10,12H2,1,3-5H3/b11-7+,13-8+/t16-/m1/s1
- Isomeric Smiles
- C/C/1=C\CCC(=C)[C@@H](CC(/C=C/C1)(C)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.5770
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5110
- Polar Surface Area
- 26.3000
- Molecular Volume
- 245.2400
- Alogp
- 4.3660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-humulenol acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-humulenol acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-Humulenol acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
alpha-Humulenol acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
橘皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tangerine Pericarp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
α-humulenol acetate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
橘皮JU PITangerine Pericarpα-humulenol acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015549
Npass
NPC11470
Tcmid
311239673
Pub Chem
5318106
Tcmbank
TCMBANKIN049348
Etcm Ingredient
alpha-Humulenol acetate
Itcmdb Generated
ITX-INGREDIENT-2A778E3B3D88
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.47135
Jx
2.86536
Jy
2.93578
Bic
0.76739
Cic
0.77657
Phi
5.7387
Sic
0.81718
Log D
4.366
Sc 0
19
Sc 1
19
Sc 2
26
Alog P
4.366
Chi 0
14.4663
Chi 1
8.79933
Chi 2
8.66355
In Ch I
InChI=1S/C17H26O2/c1-13-8-6-10-14(2)16(19-15(3)18)12-17(4,5)11-7-9-13/h7-8,11,16H,2,6,9-10,12H2,1,3-5H3/b11-7+,13-8+/t16-/m1/s1
Mol Wt
262.393
Pmi X
118.345
Energy
39.47
Sc 3 C
8
Sc 3 P
26
Smiles
C([H])(=C(/C([H])([H])[H])\C([H])([H])\C([H])=C([H])\C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H])/C([H])([H])C([H])([H])C(=C([H])[H])[C@]1(OC(C([H])([H])[H])=O)[H]
Zagreb
90
Chi 3 C
2.30639
Chi 3 P
5.30053
Chi V 0
12.6614
Chi V 1
6.98226
Chi V 2
6.14467
Kappa 1
17.0526
Kappa 2
7.69526
Kappa 3
6.81656
Mol Log P
4.577000000000004
Sc 3 Ch
0
Alog P Mr
81.142
Chi 3 Ch
0
Dipole X
-5.42028
Dipole Y
-4.06702
Dipole Z
-0.12571
Iac Mean
1.18744
In Ch Ikey
OHQVPALDBPHRKN-KRGQLDPDSA-N
Is Chiral
0
Tcm Name
橘皮
Admet Bbb
0.78
Chi V 3 C
1.5656
Chi V 3 P
3.44217
Es Sum D O
11.247
Es Sum T N
0
E Adj Equ
214.699
E Adj Mag
296.423
Hba Count
2
Hbd Count
0
Iac Total
53.4351
Jurs Rasa
0.92094
Jurs Rncg
0.23702
Jurs Rncs
1.37137
Jurs Rpcg
0.69962
Jurs Rpcs
3.88646
Jurs Rpsa
0.07905
Jurs Sasa
449.773
Jurs Tasa
414.217
Jurs Tpsa
35.556
Num Atoms
19
Num Bonds
19
Num Rings
1
Shadow Xy
72.8605
Shadow Xz
50.5713
Shadow Yz
37.5076
Shadow Nu
2.13683
Tcm Name2
JU PI
V Adj Equ
175.251
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/3930.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
6.77759
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
5.445
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.906
Kappa 2 Am
6.85497
Kappa 3 Am
6.01727
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
4.113
Es Sum Dds N
0
Es Sum Ds Ch
6.683
Es Sum Dss C
2.167
Es Sum S Ch3
7.959
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-291.815
Jurs Dpsa 3
31.6805
Jurs Fnsa 1
0.8244
Jurs Fnsa 2
-1.07251
Jurs Fnsa 3
-0.06289
Jurs Fpsa 1
0.17559
Jurs Fpsa 2
0.06481
Jurs Fpsa 3
0.00755
Jurs Pnsa 1
370.794
Jurs Pnsa 2
-482.387
Jurs Pnsa 3
-28.284
Jurs Ppsa 1
78.9791
Jurs Ppsa 3
3.39645
Jurs Wnsa 1
166.773
Jurs Wnsa 2
-216.965
Jurs Wnsa 3
-12.7214
Jurs Wpsa 1
35.5227
Jurs Wpsa 3
1.52763
Num Pi Bonds
0
Tcm Name En
Tangerine Pericarp
Admet Psa 2 D
26.23
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
3.636
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.177
Es Sum Sss Nh
0
Es Sum Ssss C
0.007
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
4.366
Admet Ext Ppb
0.774919
Drug Likeness
0.511
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
3
Es Count Dss C
3
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
2
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
11
Organic Count
19
Rad Of Gyration
2.1234
Shadow Xyfrac
0.58855
Shadow Xzfrac
0.59604
Shadow Yzfrac
0.64741
Strain Energy
26.05
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
262.193
Molecular Sasa
496.154
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
13.4647
Shadow Ylength
9.19407
Shadow Zlength
6.30123
Admet Bbb Level
0
Isomeric Smiles
C/C/1=C\CCC(=C)[C@@H](CC(/C=C/C1)(C)C)OC(=O)C
Molecular Savol
427.053
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.85319
Admet Solubility
-5.216
Canonical Smiles
CC1=CCCC(=C)C(CC(C=CC1)(C)C)OC(=O)C
Minimized Energy
13.42
Molecular Weight
262.190
Molecular Volume
245.24
Molecular Weight
262.387
Num Macro Chains
0
Molecular Formula
C17H26O2
Molecular Formula
C17H26O2
Molecular Formula
C17H26O2
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.083
Admet Ext Hepatotoxic
-10.5274
Admet Unknown Alog P98
0
Molecular Surface Area
325.83
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
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.099
Admet Ext Ppb Applicability#Md
10.5824
Fda Maximum Daily Dose (Fdamdd)
0.951
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.89773
Admet Ext Ppb Applicability#Mdpvalue
0.698119
Molecular Fractional Polar Surface Area
0.08
Admet Ext Hepatotoxic Applicability#Md
9.25887
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.135335
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.331961
Quantitative Estimate Of Drug Likeness（Qed）
0.511