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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30217
- Core Entity Id
- 36772
- Source Entity Count
- 1
- Preferred Name
- Plaunol c
- Name En
- Pubchem Id
- 5320635
- Smiles Canonical
- C=C1CC2C3(C(C14CC(OC4=O)C5=COC=C5)CC(C=C3C(=O)O2)O)CO
- Molecular Formula
- C20H20O7
- Molecular Weight
- 372.3730
- Inchikey
- ZAZROHOZFKJEQC-SMNGBEQOSA-N
- Inchi
- InChI=1S/C20H20O7/c1-10-4-16-20(9-21)13(17(23)27-16)5-12(22)6-15(20)19(10)7-14(26-18(19)24)11-2-3-25-8-11/h2-3,5,8,12,14-16,21-22H,1,4,6-7,9H2/t12-,14+,15-,16-,19-,20+/m1/s1
- Isomeric Smiles
- C=C1C[C@@H]2[C@@]3([C@@H]([C@@]14C[C@H](OC4=O)C5=COC=C5)C[C@@H](C=C3C(=O)O2)O)CO
- Cas Id
- Ob Score
- Mol Logp
- 1.4252
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5970
- Polar Surface Area
- 106.2000
- Molecular Volume
- 280.5700
- Alogp
- 0.6090
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Plaunol c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Plaunol c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
plaunol c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
近琴状巴豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN QIN ZHUANG BA DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lyrate-like Croton*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
近琴状巴豆JIN QIN ZHUANG BA DOULyrate-like Croton*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040237
Tcmid
17536
Tcm Id
156523689
Pub Chem
5320635
Tcmbank
TCMBANKIN033039TCMBANKIN052607
Itcmdb Generated
ITX-INGREDIENT-9E814D836817
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.88415
Jx
1.60288
Jy
1.67937
Bic
0.74283
Cic
0.87073
Phi
3.46496
Sic
0.81687
Log D
0.609
Sc 0
27
Sc 1
31
Sc 2
50
Alog P
0.609
Chi 0
18.9743
Chi 1
12.9296
Chi 2
12.5061
In Ch I
InChI=1S/C20H20O7/c1-10-4-16-20(9-21)13(17(23)27-16)5-12(22)6-15(20)19(10)7-14(26-18(19)24)11-2-3-25-8-11/h2-3,5,8,12,14-16,21-22H,1,4,6-7,9H2/t12-,14+,15-,16-,19-,20+/m1/s1
Mol Wt
372.3730000000001
Pmi X
172.866
Energy
115.78
Sc 3 C
17
Sc 3 P
79
Smiles
C=C1CC2C3(C(C14CC(OC4=O)C5=COC=C5)CC(C=C3C(=O)O2)O)CO
Zagreb
162
Chi 3 C
2.52976
Chi 3 P
11.8095
Chi V 0
14.59
Chi V 1
9.06833
Chi V 2
7.96219
Kappa 1
18.9927
Kappa 2
6.5
Kappa 3
2.39961
Mol Log P
1.4252
Sc 3 Ch
0
Alog P Mr
91.906
Chi 3 Ch
0
Dipole X
-3.15629
Dipole Y
0.44205
Dipole Z
-0.08352
Iac Mean
1.45823
In Ch Ikey
ZAZROHOZFKJEQC-SMNGBEQOSA-N
Is Chiral
0
Tcm Name
近琴状巴豆
Admet Bbb
-1.653
Chi V 3 C
1.52085
Chi V 3 P
6.95835
Es Sum D O
25.612
Es Sum T N
0
E Adj Equ
462.942
E Adj Mag
664.386
Hba Count
5
Hbd Count
2
Iac Total
68.5371
Jurs Rasa
0.57584
Jurs Rncg
0.15727
Jurs Rncs
5.86439
Jurs Rpcg
0.25227
Jurs Rpcs
1.21862
Jurs Rpsa
0.42415
Jurs Sasa
510.441
Jurs Tasa
293.937
Jurs Tpsa
216.504
Num Atoms
27
Num Bonds
31
Num Rings
5
Shadow Xy
80.5784
Shadow Xz
63.6528
Shadow Yz
42.3508
Shadow Nu
1.99725
Tcm Name2
JIN QIN ZHUANG BA DOU
V Adj Equ
305.977
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/6939.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
3.18818
Es Sum Aa N
0
Es Sum Aa O
5.12
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
20.775
Es Sum Ss O
11.215
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.0666
Kappa 2 Am
5.48169
Kappa 3 Am
1.94667
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
3
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
4.802
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.749
Es Sum Aas N
0
Es Sum D Ch2
4.14
Es Sum Dds N
0
Es Sum Ds Ch
1.462
Es Sum Dss C
-0.075
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-231.72
Jurs Dpsa 3
83.326
Jurs Fnsa 1
0.72698
Jurs Fnsa 2
-1.82723
Jurs Fnsa 3
-0.14462
Jurs Fpsa 1
0.27301
Jurs Fpsa 2
0.3132
Jurs Fpsa 3
0.01862
Jurs Pnsa 1
371.081
Jurs Pnsa 2
-932.69
Jurs Pnsa 3
-73.8168
Jurs Ppsa 1
139.361
Jurs Ppsa 3
9.50912
Jurs Wnsa 1
189.415
Jurs Wnsa 2
-476.083
Jurs Wnsa 3
-37.6792
Jurs Wpsa 1
71.1354
Jurs Wpsa 3
4.85384
Num Pi Bonds
0
Tcm Name En
Lyrate-like Croton*
Admet Psa 2 D
106.647
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
2
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.495
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.52
Es Sum Sss Nh
0
Es Sum Ssss C
-2.114
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
2
Admet Alog P98
0.609
Admet Ext Ppb
-3.47631
Drug Likeness
0.597
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
4
Es Count S Ch3
0
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
20
Num Ring Bonds
24
Organic Count
27
Rad Of Gyration
2.90299
Shadow Xyfrac
0.61818
Shadow Xzfrac
0.57333
Shadow Yzfrac
0.64892
Strain Energy
47.82
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
372.121
Molecular Sasa
514.19
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.8909
Shadow Ylength
8.75346
Shadow Zlength
7.45569
Admet Bbb Level
3
Isomeric Smiles
C=C1C[C@@H]2[C@@]3([C@@H]([C@@]14C[C@H](OC4=O)C5=COC=C5)C[C@@H](C=C3C(=O)O2)O)CO
Molecular Savol
452.54
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.34082
Admet Solubility
-2.748
Canonical Smiles
C=C1CC2C3(C(C14CC(OC4=O)C5=COC=C5)CC(C=C3C(=O)O2)O)CO
Minimized Energy
67.96
Molecular Volume
280.57
Molecular Weight
372.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H20O7
Molecular Formula
C20H20O7
Num Rotatable Bonds
2
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
170.133
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.728
Admet Ext Hepatotoxic
-4.86172
Admet Unknown Alog P98
0
Molecular Surface Area
339.98
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
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
106.2
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.33
Admet Ext Ppb Applicability#Md
15.511
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.2464
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.312
Admet Ext Hepatotoxic Applicability#Md
13.2644
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0