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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16041
- Core Entity Id
- 20998
- Source Entity Count
- 1
- Preferred Name
- Cypripedin
- Name En
- Pubchem Id
- 174864
- Smiles Canonical
- COC1=CC(=O)C2=C(C1=O)C=CC3=C2C=CC(=C3OC)O
- Molecular Formula
- C16H12O5
- Molecular Weight
- 284.2670
- Inchikey
- BMYGDZTYQFCHKI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O5/c1-20-13-7-12(18)14-8-5-6-11(17)16(21-2)9(8)3-4-10(14)15(13)19/h3-7,17H,1-2H3
- Isomeric Smiles
- COC1=CC(=O)C2=C(C1=O)C=CC3=C2C=CC(=C3OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4633
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.9170
- Polar Surface Area
- 72.8300
- Molecular Volume
- 210.9400
- Alogp
- 2.0950
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cypripedin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cypripedin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cypripedin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,8-Dimethoxy-7-hydroxy-1,4-phenanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,8-Dimethoxy-7-hydroxy-1,4-phenanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-2,8-dimethoxyphenanthrene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-2,8-dimethoxyphenanthrene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
8031-72-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
8031-72-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L5BP4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L5BP4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4044
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4044
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL600127
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL600127
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00230249
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00230249
Role
alias
Source
HERB_v2
Preferred
No
Name
GNF-Pf-2580
Role
alias
Source
itcmdb_public
Preferred
No
Name
GNF-Pf-2580
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094603
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094603
Role
alias
Source
itcmdb_public
Preferred
No
Name
杓兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAO LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
European LadysIipper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,8-Dimethoxy-7-hydroxy-1,4-phenanthraquinone7-hydroxy-2,8-dimethoxyphenanthrene-1,4-dione8031-72-9AC1L5BP4CHEBI:4044CHEMBL600127DTXSID00230249GNF-Pf-2580NS00094603杓兰SHAO LANEuropean LadysIipper
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022503
Npass
NPC58373
Tcmid
4583
Pub Chem
174864
Tcmbank
TCMBANKIN023935TCMBANKIN055584
Itcmdb Generated
ITX-INGREDIENT-5E9CD8C0BD26
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.82088
Jx
2.30387
Jy
2.39918
Bic
0.76766
Cic
0.57142
Phi
3.17491
Sic
0.8699
Log D
2.091
Sc 0
21
Sc 1
23
Sc 2
34
Alog P
2.095
Chi 0
15.1459
Chi 1
10.0789
Chi 2
9.01343
In Ch I
InChI=1S/C16H12O5/c1-20-13-7-12(18)14-8-5-6-11(17)16(21-2)9(8)3-4-10(14)15(13)19/h3-7,17H,1-2H3
Mol Wt
284.267
Pmi X
106.902
Energy
38.22
Sc 3 C
9
Sc 3 P
50
Smiles
COC1=CC(=O)C2=C(C1=O)C=CC3=C2C=CC(=C3OC)O
Zagreb
114
Chi 3 C
1.48596
Chi 3 P
8.35453
Chi V 0
11.467
Chi V 1
6.25531
Chi V 2
4.60726
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
2.592
Mol Log P
2.463300000000001
Sc 3 Ch
0
Alog P Mr
77.315
Chi 3 Ch
0
Dipole X
-4.32956
Dipole Y
-4.91229
Dipole Z
0.00065
Iac Mean
1.44957
In Ch Ikey
BMYGDZTYQFCHKI-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
杓兰
Admet Bbb
-0.666
Chi V 3 C
0.56346
Chi V 3 P
3.53168
Es Sum D O
24.519
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
4
Hbd Count
1
Iac Total
47.8358
Jurs Rasa
0.64077
Jurs Rncg
0.19808
Jurs Rncs
9.12638
Jurs Rpcg
0.22888
Jurs Rpcs
1.76903
Jurs Rpsa
0.35922
Jurs Sasa
443.268
Jurs Tasa
284.035
Jurs Tpsa
159.233
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
79.9354
Shadow Xz
38.8146
Shadow Yz
23.3096
Shadow Nu
4.06756
Tcm Name2
SHAO LAN
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/1876.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
6.54795
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
9.801
Es Sum Ss O
10.1
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6343
Kappa 2 Am
4.89011
Kappa 3 Am
1.90662
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
6.235
Es Sum Aa Nh
0
Es Sum Aaa C
1.137
Es Sum Aas C
0.848
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.183
Es Sum Dss C
-0.613
Es Sum S Ch3
2.785
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-53.9281
Jurs Dpsa 3
64.2325
Jurs Fnsa 1
0.56083
Jurs Fnsa 2
-1.01409
Jurs Fnsa 3
-0.11871
Jurs Fpsa 1
0.43916
Jurs Fpsa 2
0.41499
Jurs Fpsa 3
0.0262
Jurs Pnsa 1
248.598
Jurs Pnsa 2
-449.511
Jurs Pnsa 3
-52.6167
Jurs Ppsa 1
194.67
Jurs Ppsa 3
11.6158
Jurs Wnsa 1
110.196
Jurs Wnsa 2
-199.254
Jurs Wnsa 3
-23.3233
Jurs Wpsa 1
86.2911
Jurs Wpsa 3
5.14892
Num Pi Bonds
0
Tcm Name En
European LadysIipper
Admet Psa 2 D
73.277
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
2
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
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
2.095
Admet Ext Ppb
-1.69842
Drug Likeness
0.917
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
2.95562
Shadow Xyfrac
0.6685
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.79292
Strain Energy
32.02
Es Count Ss Ch2
0
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
284.068
Molecular Sasa
452.209
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8304
Shadow Ylength
8.6457
Shadow Zlength
3.40015
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=O)C2=C(C1=O)C=CC3=C2C=CC(=C3OC)O
Molecular Savol
403.623
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.0087
Admet Solubility
-3.498
Canonical Smiles
COC1=CC(=O)C2=C(C1=O)C=CC3=C2C=CC(=C3OC)O
Herb Alias Names
8031-72-9GNF-Pf-25802,8-Dimethoxy-7-hydroxy-1,4-phenanthraquinone7-hydroxy-2,8-dimethoxyphenanthrene-1,4-dioneCHEBI:4044CHEMBL600127AC1L5BP4DTXSID00230249NS00094603
Minimized Energy
6.2
Molecular Volume
210.94
Molecular Weight
284.26 g/mol
Num Macro Chains
0
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Num Rotatable Bonds
2
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
117.893
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.304
Admet Ext Hepatotoxic
-0.884067
Admet Unknown Alog P98
0
Molecular Surface Area
277.32
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
5
Molecular Polar Surface Area
72.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.26
Admet Ext Ppb Applicability#Md
13.1912
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.3329
Admet Ext Ppb Applicability#Mdpvalue
0.002857
Molecular Fractional Polar Surface Area
0.262
Admet Ext Hepatotoxic Applicability#Md
11.6885
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000555