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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42772
- Core Entity Id
- 85783
- Source Entity Count
- 1
- Preferred Name
- (-)-3,4-dimethoxy-3,4-desmethylenedioxycubebin
- Name En
- Pubchem Id
- 162892520
- Smiles Canonical
- COc1ccc(C[C@H]2CO[C@@H](O)[C@@H]2Cc2ccc3c(c2)OCO3)cc1OC
- Molecular Formula
- C21H24O6
- Molecular Weight
- 372.4120
- Inchikey
- VHLUROMCVXTWNM-GCKMJXCFSA-N
- Inchi
- InChI=1S/C21H24O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3/t15-,16+,21+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.3930
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 66.3800
- Molecular Volume
- 303.2100
- Alogp
- 3.3930
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-3,4-dimethoxy-3,4-desmethylenedioxycubebin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-3,4-dimethoxy-3,4-desmethylenedioxycubebin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Piper nigrum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
胡椒Piper nigrum17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN009167
Etcm Ingredient
(-)-3,4-dimethoxy-3,4-desmethylenedioxycubebin
Itcmdb Generated
ITX-INGREDIENT-8B0C4E4E7DB1ITX-INGREDIENT-F3E1FBDD9EEA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.64377
Jx
1.43198
Jy
1.50757
Bic
0.7048
Cic
1.11111
Phi
5.53998
Sic
0.76632
Log D
3.393
Sc 0
27
Sc 1
30
Sc 2
42
Alog P
3.393
Chi 0
18.8028
Chi 1
13.1734
Chi 2
11.5958
Pmi X
405.172
Energy
73.85
Sc 3 C
9
Sc 3 P
57
Smiles
C1([H])([H])Oc(c([H])c(C([H])([H])[C@]2([C@]([H])(O[H])OC([H])([H])[C@]2([H])C([H])([H])c3c([H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3[H])[H])c([H])c4[H])c4O1
Zagreb
144
37 Flag
37
Chi 3 C
1.61336
Chi 3 P
10.2663
Chi V 0
15.513
Chi V 1
9.0675
Chi V 2
6.93302
C Count
21
Kappa 1
20.28
Kappa 2
9.21201
Kappa 3
4.60941
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
98.666
Chi 3 Ch
0
Dipole X
3.99871
Dipole Y
-3.71454
Dipole Z
0.14582
Iac Mean
1.40208
Is Chiral
0
Tcm Name
胡椒
Admet Bbb
-0.141
Chi V 3 C
0.83501
Chi V 3 P
5.30705
Es Sum D O
0
Es Sum T N
0
E Adj Equ
402.749
E Adj Mag
536.955
Hba Count
5
Hbd Count
0
Iac Total
71.5061
Jurs Rasa
0.73349
Jurs Rncg
0.15295
Jurs Rncs
7.27674
Jurs Rpcg
0.17614
Jurs Rpcs
8.72134
Jurs Rpsa
0.2665
Jurs Sasa
560.439
Jurs Tasa
411.078
Jurs Tpsa
149.362
Num Atoms
27
Num Bonds
30
Num Rings
4
Shadow Xy
104.906
Shadow Xz
45.9206
Shadow Yz
42.9324
Shadow Nu
2.91952
V Adj Equ
299.071
V Adj Mag
354.413
Mol2 Path
/TCM_database/17.温里药(11-13)/胡椒/structure/(-)-3,4-dimethoxy-3,4-desmethylenedioxycubebin.mol2
Chi V 3 Ch
0
Dipole Mag
5.45974
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
10.352
Es Sum Ss O
27.085
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.5581
Kappa 2 Am
8.06007
Kappa 3 Am
3.9142
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
11.855
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.181
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
3.256
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-73.0395
Jurs Dpsa 3
76.7502
Jurs Fnsa 1
0.56516
Jurs Fnsa 2
-1.35848
Jurs Fnsa 3
-0.10252
Jurs Fpsa 1
0.43483
Jurs Fpsa 2
0.3915
Jurs Fpsa 3
0.03443
Jurs Pnsa 1
316.739
Jurs Pnsa 2
-761.341
Jurs Pnsa 3
-57.4528
Jurs Ppsa 1
243.7
Jurs Ppsa 3
19.2975
Jurs Wnsa 1
177.513
Jurs Wnsa 2
-426.686
Jurs Wnsa 3
-32.1988
Jurs Wpsa 1
136.579
Jurs Wpsa 3
10.8151
Num Pi Bonds
0
Tcm Name En
Piper nigrum
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
65.466
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.308
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.54
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
3.393
Admet Ext Ppb
6.18356
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
2
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
21
Organic Count
27
Rad Of Gyration
3.58212
Shadow Xyfrac
0.60156
Shadow Xzfrac
0.70178
Shadow Yzfrac
0.71875
Strain Energy
44.72
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
372.157
Molecular Sasa
589.229
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8216
Shadow Ylength
12.6172
Shadow Zlength
4.73419
Level1 Name En
interior-warming medicinal
Admet Bbb Level
2
Molecular Savol
514.126
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.73879
Admet Solubility
-4.281
Minimized Energy
29.13
Molecular Weight
372.160
Molecular Volume
303.21
Molecular Weight
372.412
Num Macro Chains
0
Molecular Formula
C21H24O6
Molecular Formula
C21H24O6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
82.3064
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.343
Admet Ext Hepatotoxic
1.47722
Admet Unknown Alog P98
0
Molecular Surface Area
369.78
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
66.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.139
Admet Ext Ppb Applicability#Md
17.6361
Fda Maximum Daily Dose (Fdamdd)
0.360
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.7559
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.179
Admet Ext Hepatotoxic Applicability#Md
10.2989
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.045084
Quantitative Estimate Of Drug Likeness（Qed）
0.841