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Herb: 5Ingredient: 1Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24406
- Core Entity Id
- 30316
- Source Entity Count
- 1
- Preferred Name
- Leptene b
- Name En
- Pubchem Id
- 5318969
- Smiles Canonical
- CC1(C=CC2=C(C(=C(C=C2O1)OC)C=C)OC)C
- Molecular Formula
- C15H18O3
- Molecular Weight
- 246.3060
- Inchikey
- SJVHIOOUDOGGBU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H18O3/c1-6-10-12(16-4)9-13-11(14(10)17-5)7-8-15(2,3)18-13/h6-9H,1H2,2-5H3
- Isomeric Smiles
- CC1(C=CC2=C(C(=C(C=C2O1)OC)C=C)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5310
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8160
- Polar Surface Area
- 27.6900
- Molecular Volume
- 216.0800
- Alogp
- 3.1360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Leptene B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Leptene B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Leptene b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Leptene b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
leptene b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-ethenyl-5,7-dimethoxy-2,2-dimethylchromene
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSXI4
Role
alias
Source
TCMBank
Preferred
No
Name
J3.623.548I
Role
alias
Source
TCMBank
Preferred
No
Name
Leptene B
Role
alias
Source
TCMBank
Preferred
No
Name
三叉苦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN CHA KU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thin Evodia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6-ethenyl-5,7-dimethoxy-2,2-dimethylchromeneAC1NSXI4J3.623.548I三叉苦SAN CHA KUThin Evodia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032939
Npass
NPC29081
Tcmid
12664
Sym Map
SMIT16276
Pub Chem
5318969
Tcmbank
TCMBANKIN014394TCMBANKIN052924
Etcm Ingredient
Leptene B
Itcmdb Generated
ITX-INGREDIENT-D735F8E58B49ITX-INGREDIENT-1674620C75ED
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.50325
Jx
2.58555
Jy
2.71288
Bic
0.76407
Cic
0.66666
Phi
3.39142
Sic
0.84012
Log D
3.136
Sc 0
18
Sc 1
19
Sc 2
28
Type
Other ingredients
Alog P
3.136
Chi 0
13.3365
Chi 1
8.51949
Chi 2
7.87918
In Ch I
InChI=1S/C15H18O3/c1-6-10-12(16-4)9-13-11(14(10)17-5)7-8-15(2,3)18-13/h6-9H,1H2,2-5H3
Mol Wt
246.306
Pmi X
118.712
Energy
44.46
Sc 3 C
9
Sc 3 P
37
Smiles
CC1(C=CC2=C(C(=C(C=C2O1)OC)C=C)OC)C
Zagreb
94
Chi 3 C
1.94868
Chi 3 P
6.35279
Chi V 0
11.2413
Chi V 1
5.81795
Chi V 2
4.68053
Kappa 1
14.41
Kappa 2
5.55102
Kappa 3
2.80496
Mol Log P
3.531000000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
73.062
Chi 3 Ch
0
Dipole X
0.84385
Dipole Y
1.71357
Dipole Z
0.01579
Iac Mean
1.32501
In Ch Ikey
SJVHIOOUDOGGBU-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
三叉苦
Admet Bbb
0.391
Chi V 3 C
1.04172
Chi V 3 P
2.93489
Es Sum D O
0
Es Sum T N
0
E Adj Equ
224.729
E Adj Mag
325.212
Hba Count
3
Hbd Count
0
Iac Total
47.7004
Jurs Rasa
0.93235
Jurs Rncg
0.25748
Jurs Rncs
3.91754
Jurs Rpcg
0.18366
Jurs Rpcs
1.41949
Jurs Rpsa
0.06764
Jurs Sasa
427.689
Jurs Tasa
398.76
Jurs Tpsa
28.9295
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
69.0338
Shadow Xz
40.9939
Shadow Yz
36.9824
Shadow Nu
1.98981
Tcm Name2
SAN CHA KU
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/4851.mol2
Reference
393
Chi V 3 Ch
0
Dipole Mag
1.91015
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
16.743
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.0221
Kappa 2 Am
4.68783
Kappa 3 Am
2.28035
Num Hdonors
0
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
0
Es Count T N
0
Es Sum Aa Ch
1.875
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.957
Es Sum Aas N
0
Es Sum D Ch2
3.8
Es Sum Dds N
0
Es Sum Ds Ch
5.756
Es Sum Dss C
0
Es Sum S Ch3
7.271
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-85.2051
Jurs Dpsa 3
29.603
Jurs Fnsa 1
0.59961
Jurs Fnsa 2
-0.81151
Jurs Fnsa 3
-0.05185
Jurs Fpsa 1
0.40038
Jurs Fpsa 2
0.20545
Jurs Fpsa 3
0.01736
Jurs Pnsa 1
256.447
Jurs Pnsa 2
-347.074
Jurs Pnsa 3
-22.1756
Jurs Ppsa 1
171.242
Jurs Ppsa 3
7.42745
Jurs Wnsa 1
109.68
Jurs Wnsa 2
-148.44
Jurs Wnsa 3
-9.48426
Jurs Wpsa 1
73.2384
Jurs Wpsa 3
3.17664
Num Pi Bonds
0
Tcm Name En
Thin Evodia
Admet Psa 2 D
26.79
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.321
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
3.136
Admet Ext Ppb
1.19246
Drug Likeness
0.816
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
0
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
3
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
11
Organic Count
18
Rad Of Gyration
2.32391
Shadow Xyfrac
0.55649
Shadow Xzfrac
0.60056
Shadow Yzfrac
0.5932
Strain Energy
26.95
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
246.126
Molecular Sasa
444.692
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.6543
Shadow Ylength
10.6442
Shadow Zlength
5.85698
Admet Bbb Level
1
Isomeric Smiles
CC1(C=CC2=C(C(=C(C=C2O1)OC)C=C)OC)C
Molecular Savol
389.358
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.18725
Admet Solubility
-4.201
Canonical Smiles
CC1(C=CC2=C(C(=C(C=C2O1)OC)C=C)OC)C
Minimized Energy
17.51
Molecular Weight
246.130
Molecular Volume
216.08
Molecular Weight
246.3 g/mol
Molecule Formula
C15H18O3
Num Macro Chains
0
Molecular Formula
C15H18O3
Molecular Formula
C15H18O3
Molecular Formula
C15H18O3
Num Rotatable Bonds
3
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
34.7435
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.149
Admet Ext Hepatotoxic
-4.27595
Admet Unknown Alog P98
0
Molecular Surface Area
281.62
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
3
Molecular Polar Surface Area
27.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.078
Admet Ext Ppb Applicability#Md
11.1111
Fda Maximum Daily Dose (Fdamdd)
0.082
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.5934
Admet Ext Ppb Applicability#Mdpvalue
0.429253
Molecular Fractional Polar Surface Area
0.098
Admet Ext Hepatotoxic Applicability#Md
9.58159
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000786
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.202099
Quantitative Estimate Of Drug Likeness（Qed）
0.816