Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9907
- Core Entity Id
- 14180
- Source Entity Count
- 1
- Preferred Name
- Ajuforrestin b
- Name En
- Pubchem Id
- 78384863
- Smiles Canonical
- CC1=C(C)C2=CC(=O)c3c(O)c4c(c(O)c3[C@@]2(C)CC1)OC[C@H]4C
- Molecular Formula
- C20H22O4
- Molecular Weight
- 326.3920
- Inchikey
- YOJNWDYXALZJGT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H22O4/c1-9-5-6-20(4)12(11(9)3)7-13(21)15-16(20)18(23)19-14(17(15)22)10(2)8-24-19/h7,10,22-23H,5-6,8H2,1-4H3
- Isomeric Smiles
- CC1COC2=C(C3=C(C(=O)C=C4C3(CCC(=C4C)C)C)C(=C12)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.1043
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7040
- Polar Surface Area
- 66.7600
- Molecular Volume
- 271.6500
- Alogp
- 4.1150
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ajuforrestin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ajuforrestin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ajuforrestin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ajuforrestine B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ajuforrestine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ajuforrestine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
痢止蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LI ZHI HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Forrest BugIe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Forrest Bugle
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
708277-48-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
708277-48-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Ajuforrestin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ajuforrestin B
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Ajuforrestine B痢止蒿LI ZHI HAOForrest BugIeForrest Bugle708277-48-9
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014958HBIN014960
Npass
NPC133353NPC234957
Tcmid
25862787
Pub Chem
78384863
Tcmbank
TCMBANKIN015883TCMBANKIN021432TCMBANKIN060614
Itcmdb Generated
ITX-INGREDIENT-4DC7471AF8ACITX-INGREDIENT-EA841E4DB884
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73643
Jx
2.03986
Jy
2.0989
Bic
0.74071
Cic
0.84852
Phi
3.2053
Sic
0.81493
Log D
4.114
Sc 0
24
Sc 1
27
Sc 2
44
Alog P
4.115
Chi 0
17.3864
Chi 1
11.2696
Chi 2
11.3176
In Ch I
InChI=1S/C20H22O4/c1-9-5-6-20(4)12(11(9)3)7-13(21)15-16(20)18(23)19-14(17(15)22)10(2)8-24-19/h7,10,22-23H,5-6,8H2,1-4H3
Mol Wt
326.392
Pmi X
147.457
Energy
43.56
Sc 3 C
15
Sc 3 P
67
Smiles
C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C(=O)c3c2c(O[H])c(OC([H])([H])[C@@]4([H])C([H])([H])[H])c4c3O[H])C(C([H])([H])[H])=C1C([H])([H])[H]CC1COC2=C(C3=C(C(=O)C=C4C3(CCC(=C4C)C)C)C(=C12)O)O
Zagreb
142
Chi 3 C
2.5496
Chi 3 P
10.5394
Chi V 0
14.4869
Chi V 1
8.45286
Chi V 2
7.56176
Kappa 1
17.4156
Kappa 2
5.75
Kappa 3
2.2642
Mol Log P
4.104300000000005
Sc 3 Ch
0
Alog P Mr
93.513
Chi 3 Ch
0
Dipole X
-1.25151
Dipole Y
-2.37236
Dipole Z
0.12474
Iac Mean
1.33777
In Ch Ikey
YOJNWDYXALZJGT-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
痢止蒿
Admet Bbb
0.044
Chi V 3 C
1.56394
Chi V 3 P
6.12113
Es Sum D O
12.803
Es Sum T N
0
E Adj Equ
387.396
E Adj Mag
568.43
Hba Count
2
Hbd Count
2
Iac Total
61.5378
Jurs Rasa
0.75649
Jurs Rncg
0.20395
Jurs Rncs
5.6817
Jurs Rpcg
0.27864
Jurs Rpcs
1.95171
Jurs Rpsa
0.2435
Jurs Sasa
480.501
Jurs Tasa
363.497
Jurs Tpsa
117.004
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
86.9693
Shadow Xz
49.769
Shadow Yz
32.2675
Shadow Nu
2.49922
Tcm Name2
LI ZHI HAO
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/247.mol2/TCM_database/2007_3d_all/00787.mol2
Reference
319
Chi V 3 Ch
0
Dipole Mag
2.68511
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
21.73
Es Sum Ss O
5.643
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.7589
Kappa 2 Am
4.88152
Kappa 3 Am
1.85404
Num Hdonors
2
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
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.686
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.645
Es Sum Dss C
3.089
Es Sum S Ch3
8.078
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-305.153
Jurs Dpsa 3
56.864
Jurs Fnsa 1
0.81753
Jurs Fnsa 2
-1.44198
Jurs Fnsa 3
-0.10578
Jurs Fpsa 1
0.18246
Jurs Fpsa 2
0.12356
Jurs Fpsa 3
0.01256
Jurs Pnsa 1
392.827
Jurs Pnsa 2
-692.869
Jurs Pnsa 3
-50.8263
Jurs Ppsa 1
87.674
Jurs Ppsa 3
6.03768
Jurs Wnsa 1
188.753
Jurs Wnsa 2
-332.924
Jurs Wnsa 3
-24.4221
Jurs Wpsa 1
42.1274
Jurs Wpsa 3
2.90111
Num Pi Bonds
0
Tcm Name En
Forrest BugIe Forrest Bugle
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
2.105
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.045
Es Sum Sss Nh
0
Es Sum Ssss C
-0.488
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
4.115
Admet Ext Ppb
-2.56808
Drug Likeness
0.704
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
4
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
4
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
20
Organic Count
24
Rad Of Gyration
3.12097
Shadow Xyfrac
0.67179
Shadow Xzfrac
0.60775
Shadow Yzfrac
0.62293
Strain Energy
23.53
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
326.152
Molecular Sasa
500.813
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3059
Shadow Ylength
9.04919
Shadow Zlength
5.72414
Admet Bbb Level
1
Isomeric Smiles
CC1COC2=C(C3=C(C(=O)C=C4C3(CCC(=C4C)C)C)C(=C12)O)O
Molecular Savol
437.056
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.22557
Admet Solubility
-5.203
Canonical Smiles
CC1COC2=C(C3=C(C(=O)C=C4C3(CCC(=C4C)C)C)C(=C12)O)O
Herb Alias Names
708277-48-9
Minimized Energy
20.03
Molecular Volume
271.65
Molecular Weight
326.386326.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H22O4
Molecular Formula
C20H22O4
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-3.467
Admet Ext Hepatotoxic
-3.03909
Admet Unknown Alog P98
0
Molecular Surface Area
331.03
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.24
Admet Ext Ppb Applicability#Md
13.8347
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.7437
Admet Ext Ppb Applicability#Mdpvalue
0.000218
Molecular Fractional Polar Surface Area
0.201
Admet Ext Hepatotoxic Applicability#Md
14.0633
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0