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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16630
- Core Entity Id
- 21653
- Source Entity Count
- 1
- Preferred Name
- Demethylauraptenol
- Name En
- Pubchem Id
- 129716076
- Smiles Canonical
- C=C(C)[C@@H](O)Cc1c(O)ccc2ccc(=O)oc12
- Molecular Formula
- C14H14O4
- Molecular Weight
- 246.2590
- Inchikey
- TTXCOFJJERKKFX-LBPRGKRZSA-N
- Inchi
- InChI=1S/C14H14O4/c1-8(2)12(16)7-10-11(15)5-3-9-4-6-13(17)18-14(9)10/h3-6,12,15-16H,1,7H2,2H3/t12-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.4660
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 66.7500
- Molecular Volume
- 194.4800
- Alogp
- 2.4660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Demethylauraptenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Demethylauraptenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Demethylauraptenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
demethyl-auraptenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
蛇床子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cnidium monnieri
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
20.解毒杀虫燥湿止痒药(8-8)
Role
level1_name
Source
TCMBank
Preferred
No
Name
parasites destroying
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
demethyl-auraptenol蛇床子Cnidium monnieri20.解毒杀虫燥湿止痒药(8-8)parasites destroying
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023235
Tcmid
5062
Tcm Id
12769
Tcmbank
TCMBANKIN022906
Etcm Ingredient
Demethylauraptenol
Itcmdb Generated
ITX-INGREDIENT-2450739BB965ITX-INGREDIENT-7FC3F2024E0C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.61436
Jx
2.36116
Jy
2.45833
Bic
0.77831
Cic
0.55555
Phi
3.42703
Sic
0.86677
Log D
1.844
Sc 0
18
Sc 1
19
Sc 2
27
Alog P
2.466
Chi 0
13.2841
Chi 1
8.48607
Chi 2
8.01765
Pmi X
111.857
Energy
25.96
Sc 3 C
7
Sc 3 P
34
Smiles
O1c(c(C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])O[H])c(O[H])c([H])c2[H])c2C([H])=C([H])C1=O
Zagreb
92
37 Flag
37
Chi 3 C
1.53224
Chi 3 P
6.36595
Chi V 0
10.0119
Chi V 1
5.56957
Chi V 2
4.30229
C Count
14
Kappa 1
14.41
Kappa 2
5.96982
Kappa 3
3.32179
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
68.003
Chi 3 Ch
0
Dipole X
-3.98504
Dipole Y
6.91621
Dipole Z
-1.00711
Iac Mean
1.41856
Is Chiral
0
Tcm Name
蛇床子
Admet Bbb
-0.466
Chi V 3 C
0.63082
Chi V 3 P
2.83417
Es Sum D O
11.238
Es Sum T N
0
E Adj Equ
219.777
E Adj Mag
310.764
Hba Count
2
Hbd Count
2
Iac Total
45.3941
Jurs Rasa
0.68409
Jurs Rncg
0.2425
Jurs Rncs
6.91155
Jurs Rpcg
0.4949
Jurs Rpcs
4.7813
Jurs Rpsa
0.3159
Jurs Sasa
415.2
Jurs Tasa
284.035
Jurs Tpsa
131.165
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
69.8648
Shadow Xz
38.784
Shadow Yz
28.0711
Shadow Nu
2.79228
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/20.解毒杀虫燥湿止痒药(8-8)/蛇床子/3D/demethyl-auraptenol.mol2
Chi V 3 Ch
0
Dipole Mag
8.04542
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
19.629
Es Sum Ss O
5.097
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7003
Kappa 2 Am
4.85709
Kappa 3 Am
2.58693
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.173
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.428
Es Sum Aas N
0
Es Sum D Ch2
3.654
Es Sum Dds N
0
Es Sum Ds Ch
2.94
Es Sum Dss C
0.1
Es Sum S Ch3
1.697
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-244.682
Jurs Dpsa 3
55.4917
Jurs Fnsa 1
0.79465
Jurs Fnsa 2
-1.2728
Jurs Fnsa 3
-0.12128
Jurs Fpsa 1
0.20534
Jurs Fpsa 2
0.12051
Jurs Fpsa 3
0.01237
Jurs Pnsa 1
329.941
Jurs Pnsa 2
-528.463
Jurs Pnsa 3
-50.3549
Jurs Ppsa 1
85.2588
Jurs Ppsa 3
5.13677
Jurs Wnsa 1
136.991
Jurs Wnsa 2
-219.418
Jurs Wnsa 3
-20.9074
Jurs Wpsa 1
35.3994
Jurs Wpsa 3
2.13278
Num Pi Bonds
0
Tcm Name En
Cnidium monnieri
Level1 Name
20.解毒杀虫燥湿止痒药(8-8)
Admet Psa 2 D
67.861
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.158
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.786
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
2.466
Admet Ext Ppb
-1.4991
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
Es Count S Ch3
1
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
14
Num Ring Bonds
11
Organic Count
18
Rad Of Gyration
2.71821
Shadow Xyfrac
0.63297
Shadow Xzfrac
0.70687
Shadow Yzfrac
0.71014
Strain Energy
23.23
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
246.089
Molecular Sasa
426.652
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3776
Shadow Ylength
8.91736
Shadow Zlength
4.43277
Level1 Name En
parasites destroying
Admet Bbb Level
2
Molecular Savol
377.666
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.96521
Admet Solubility
-2.703
Minimized Energy
2.73
Molecular Weight
246.090
Molecular Volume
194.48
Molecular Weight
246.259
Num Macro Chains
0
Molecular Formula
C14H14O4
Molecular Formula
C14H14O4
Molecular Formula
C14H14O4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.712
Admet Ext Hepatotoxic
-3.8218
Admet Unknown Alog P98
0
Molecular Surface Area
250.7
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.75
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.282
Admet Ext Ppb Applicability#Md
13.4299
Fda Maximum Daily Dose (Fdamdd)
0.937
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.5232
Admet Ext Ppb Applicability#Mdpvalue
0.00116
Molecular Fractional Polar Surface Area
0.266
Admet Ext Hepatotoxic Applicability#Md
13.2478
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.008002
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.641