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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 43832
- Core Entity Id
- 86843
- Source Entity Count
- 1
- Preferred Name
- alpha-iso-cubebenol
- Name En
- Pubchem Id
- 163019915
- Smiles Canonical
- CC(C)[C@@H]1CC[C@@H](C)[C@]23CC(CO)=C[C@H]2[C@@H]13
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3500
- Inchikey
- FETRHPNVBWGLFA-BGNCJLHMSA-N
- Inchi
- InChI=1S/C15H24O/c1-9(2)12-5-4-10(3)15-7-11(8-16)6-13(15)14(12)15/h6,9-10,12-14,16H,4-5,7-8H2,1-3H3/t10-,12+,13+,14-,15-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.0780
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 20.2300
- Molecular Volume
- 207.8500
- Alogp
- 3.0780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
alpha-iso-cubebenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-iso-cubebenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
五味子
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Schisandra chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
五味子Schisandra chinensis14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN012898
Etcm Ingredient
alpha-iso-cubebenol
Itcmdb Generated
ITX-INGREDIENT-B0418AACB925ITX-INGREDIENT-C0A87581F58E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.45281
Jx
1.8562
Jy
1.86766
Bic
0.81282
Cic
0.54718
Phi
2.26705
Sic
0.8632
Log D
3.078
Sc 0
16
Sc 1
18
Sc 2
29
Alog P
3.078
Chi 0
11.4996
Chi 1
7.60822
Chi 2
7.34501
Pmi X
81.6976
Energy
127.79
Sc 3 C
10
Sc 3 P
43
Smiles
O([H])C([H])([H])C1=C([H])[C@]2([H])[C@@]3([C@]2([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])[H])C1([H])[H]
Zagreb
94
37 Flag
37
Chi 3 C
1.54151
Chi 3 P
6.44358
Chi V 0
10.7397
Chi V 1
6.91346
Chi V 2
6.71001
C Count
15
Kappa 1
11.1111
Kappa 2
3.49583
Kappa 3
1.37804
N Count
0
O Count
1
P Count
0
Sc 3 Ch
1
S Count
0
Alog P Mr
67.542
Chi 3 Ch
0.16666
Dipole X
1.20385
Dipole Y
0.83848
Dipole Z
-0.36159
Iac Mean
1.10586
Is Chiral
0
Tcm Name
五味子
Admet Bbb
0.468
Chi V 3 C
1.4601
Chi V 3 P
5.672
Es Sum D O
0
Es Sum T N
0
E Adj Equ
219.643
E Adj Mag
339.763
Hba Count
0
Hbd Count
1
Iac Total
44.2347
Jurs Rasa
0.88363
Jurs Rncg
0.39383
Jurs Rncs
18.3141
Jurs Rpcg
1
Jurs Rpcs
39.3688
Jurs Rpsa
0.11636
Jurs Sasa
399.613
Jurs Tasa
353.111
Jurs Tpsa
46.5014
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
64.0925
Shadow Xz
41.1908
Shadow Yz
31.848
Shadow Nu
2.33335
Tcm Name2
五味子
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/五味子/五味子/Structure/alpha-iso-cubebenol.mol2
Chi V 3 Ch
0.16666
Dipole Mag
1.51098
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
9.284
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.829
Kappa 2 Am
3.34961
Kappa 3 Am
1.30734
Num Chains
4
Num Rings3
1
Num Rings4
0
Num Rings5
1
Num Rings6
1
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
2.418
Es Sum Dss C
1.317
Es Sum S Ch3
7.218
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-320.875
Jurs Dpsa 3
37.4377
Jurs Fnsa 1
0.90148
Jurs Fnsa 2
-0.89719
Jurs Fnsa 3
-0.08736
Jurs Fpsa 1
0.09851
Jurs Fpsa 2
0.00632
Jurs Fpsa 3
0.00632
Jurs Pnsa 1
360.244
Jurs Pnsa 2
-358.528
Jurs Pnsa 3
-34.9097
Jurs Ppsa 1
39.3688
Jurs Ppsa 3
2.52798
Jurs Wnsa 1
143.958
Jurs Wnsa 2
-143.272
Jurs Wnsa 3
-13.9504
Jurs Wpsa 1
15.7323
Jurs Wpsa 3
1.01021
Num Pi Bonds
0
Tcm Name En
Schisandra chinensis
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Admet Psa 2 D
20.815
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.333
Es Sum Ss Nh2
0
Es Sum Sss Ch
4.423
Es Sum Sss Nh
0
Es Sum Ssss C
0.588
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
3.078
Admet Ext Ppb
-0.711296
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
1
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 Fragments
1
Num Hydrogens
24
Num Ring Bonds
12
Organic Count
16
Rad Of Gyration
2.00407
Shadow Xyfrac
0.59565
Shadow Xzfrac
0.67371
Shadow Yzfrac
0.69063
Strain Energy
7.12
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
220.183
Molecular Sasa
398.67
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.944
Shadow Ylength
9.00872
Shadow Zlength
5.11882
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
1
Molecular Savol
339.064
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.81329
Admet Solubility
-3.663
Minimized Energy
120.67
Molecular Weight
220.180
Molecular Volume
207.85
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
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.341
Admet Ext Hepatotoxic
-3.84781
Admet Unknown Alog P98
0
Molecular Surface Area
239.82
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.13
Admet Ext Ppb Applicability#Md
9.02875
Fda Maximum Daily Dose (Fdamdd)
0.058
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.09772
Admet Ext Ppb Applicability#Mdpvalue
0.996308
Molecular Fractional Polar Surface Area
0.084
Admet Ext Hepatotoxic Applicability#Md
8.74026
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.355469
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.589057
Quantitative Estimate Of Drug Likeness（Qed）
0.708