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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2002
- Core Entity Id
- 5414
- Source Entity Count
- 1
- Preferred Name
- 2'-hydroxymethylophiopogonone a
- Name En
- Pubchem Id
- 101238141
- Smiles Canonical
- CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=C(C4=C(C=C3)OCO4)O)C)O
- Molecular Formula
- C19H16O7
- Molecular Weight
- 356.3300
- Inchikey
- ILSFEHDRJCUFAT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H16O7/c1-8-14(20)9(2)18-13(15(8)21)16(22)11(6-24-18)5-10-3-4-12-19(17(10)23)26-7-25-12/h3-4,6,20-21,23H,5,7H2,1-2H3
- Isomeric Smiles
- CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=C(C4=C(C=C3)OCO4)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8461
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6480
- Polar Surface Area
- 105.4500
- Molecular Volume
- 263.7600
- Alogp
- 3.3370
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2'-Hydroxymethylophiopogonone A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2'-Hydroxymethylophiopogonone A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2'-Hydroxymethylophiopogonone A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2'-hydroxymethylophiopogonone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2'-hydroxymethylophiopogonone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
麦冬
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAI DONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Liriope
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
麦冬MAI DONGLiriope
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005814
Npass
NPC100171
Tcmid
10508
Sym Map
SMIT20446
Pub Chem
101238141
Tcmbank
TCMBANKIN047349
Itcmdb Generated
ITX-INGREDIENT-5DBCE4554DDC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.49969
Jx
1.65761
Jy
1.74553
Bic
0.67179
Cic
1.20074
Phi
3.99805
Sic
0.74454
Log D
3.18
Sc 0
26
Sc 1
29
Sc 2
44
Type
Other ingredients
Alog P
3.337
Chi 0
18.585
Chi 1
12.3968
Chi 2
11.6613
In Ch I
InChI=1S/C19H16O7/c1-8-14(20)9(2)18-13(15(8)21)16(22)11(6-24-18)5-10-3-4-12-19(17(10)23)26-7-25-12/h3-4,6,20-21,23H,5,7H2,1-2H3
Mol Wt
356.33
Pmi X
124.135
Energy
51.49
Sc 3 C
12
Sc 3 P
64
Zagreb
146
37 Flag
37
Chi 3 C
2.03797
Chi 3 P
11.1369
Chi V 0
14.1209
Chi V 1
7.95683
Chi V 2
6.22525
C Count
19
Kappa 1
19.3222
Kappa 2
7.43801
Kappa 3
3.23437
Mol Log P
2.846140000000001
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
91.272
Chi 3 Ch
0
Dipole X
2.12004
Dipole Y
5.38736
Dipole Z
0.00058
Iac Mean
1.47893
In Ch Ikey
ILSFEHDRJCUFAT-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
麦冬
Chi V 3 C
0.89634
Chi V 3 P
4.68534
Es Sum D O
12.875
Es Sum T N
0
E Adj Equ
406.645
E Adj Mag
568.43
Hba Count
4
Hbd Count
3
Iac Total
62.1152
Jurs Rasa
0.6123
Jurs Rncg
0.14563
Jurs Rncs
5.64864
Jurs Rpcg
0.16647
Jurs Rpcs
1.28669
Jurs Rpsa
0.38769
Jurs Sasa
526.202
Jurs Tasa
322.196
Jurs Tpsa
204.006
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
97.6303
Shadow Xz
48.3679
Shadow Yz
24.2322
Shadow Nu
4.97321
Tcm Name2
MAI DONG
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/2007_3d_all/10509.mol2
Reference
4663
Chi V 3 Ch
0
Dipole Mag
5.7895
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
30.67
Es Sum Ss O
15.948
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.0454
Kappa 2 Am
6.09838
Kappa 3 Am
2.53562
Num Hdonors
3
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.295
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.366
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.273
Es Sum Dss C
-0.168
Es Sum S Ch3
3.128
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-210.769
Jurs Dpsa 3
89.8388
Jurs Fnsa 1
0.70027
Jurs Fnsa 2
-1.73187
Jurs Fnsa 3
-0.14104
Jurs Fpsa 1
0.29972
Jurs Fpsa 2
0.3532
Jurs Fpsa 3
0.02969
Jurs Pnsa 1
368.486
Jurs Pnsa 2
-911.311
Jurs Pnsa 3
-74.2126
Jurs Ppsa 1
157.717
Jurs Ppsa 3
15.6262
Jurs Wnsa 1
193.898
Jurs Wnsa 2
-479.534
Jurs Wnsa 3
-39.0508
Jurs Wpsa 1
82.9908
Jurs Wpsa 3
8.22253
Num Pi Bonds
0
Tcm Name En
Liriope
Admet Psa 2 D
106.537
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
3
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.11
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
3
Admet Alog P98
3.337
Admet Ext Ppb
1.30616
Drug Likeness
0.648
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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 Hacceptors
7
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
21
Organic Count
26
Rad Of Gyration
3.54009
Shadow Xyfrac
0.6481
Shadow Xzfrac
0.84052
Shadow Yzfrac
0.8
Strain Energy
38.87
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
356.09
Molecular Sasa
530.667
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.917
Shadow Ylength
8.90465
Shadow Zlength
3.40161
Admet Bbb Level
4
Isomeric Smiles
CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=C(C4=C(C=C3)OCO4)O)C)O
Molecular Savol
471.468
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.56141
Admet Solubility
-4.541
Canonical Smiles
CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=C(C4=C(C=C3)OCO4)O)C)O
Minimized Energy
12.62
Molecular Volume
263.76
Molecular Weight
356.326
Num Macro Chains
0
Molecular Formula
C19H16O7
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
168.087
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.446
Admet Ext Hepatotoxic
6.02665
Admet Unknown Alog P98
0
Molecular Surface Area
333.33
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
105.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.316
Admet Ext Ppb Applicability#Md
12.3313
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.5513
Admet Ext Ppb Applicability#Mdpvalue
0.042387
Molecular Fractional Polar Surface Area
0.316
Admet Ext Hepatotoxic Applicability#Md
11.2756
Admet Ext Cyp2 D6 Applicability#Mdpvalue
8.1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002487