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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9904
- Core Entity Id
- 14177
- Source Entity Count
- 1
- Preferred Name
- Ajuforrestin a
- Name En
- Pubchem Id
- 9949159
- Smiles Canonical
- CC1=C(C2=CC(=O)C3=C(C2(CC1)C)C(=C4C(=C3O)C(=CO4)C)O)C
- Molecular Formula
- C20H20O4
- Molecular Weight
- 324.3760
- Inchikey
- VGDAVGPDHBMHBW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H20O4/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/h7-8,22-23H,5-6H2,1-4H3
- Isomeric Smiles
- CC1=C(C2=CC(=O)C3=C(C2(CC1)C)C(=C4C(=C3O)C(=CO4)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.6630
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6910
- Polar Surface Area
- 70.6700
- Molecular Volume
- 263.0800
- Alogp
- 4.5270
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ajuforrestin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ajuforrestin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ajuforrestin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
157110-18-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
157110-18-4
Role
alias
Source
HERB_v2
Preferred
No
Name
7,11-dihydroxy-3,4,8,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,11-dihydroxy-3,4,8,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040735684
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040735684
Role
alias
Source
HERB_v2
Preferred
No
Name
D85138
Role
alias
Source
HERB_v2
Preferred
No
Name
D85138
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL8418009
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8418009
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
157110-18-47,11-dihydroxy-3,4,8,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-6-oneAKOS040735684D85138SCHEMBL8418009
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014957
Npass
NPC312557
Tcmid
25870
Pub Chem
9949159
Tcmbank
TCMBANKIN042364
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68872
Jx
2.11439
Jy
2.17654
Bic
0.71914
Cic
0.89624
Phi
2.99658
Sic
0.80452
Log D
4.527
Sc 0
24
Sc 1
27
Sc 2
44
Alog P
4.527
Chi 0
17.3864
Chi 1
11.2696
Chi 2
11.3176
In Ch I
InChI=1S/C20H20O4/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/h7-8,22-23H,5-6H2,1-4H3
Mol Wt
324.376
Pmi X
146.106
Energy
45.99
Sc 3 C
15
Sc 3 P
67
Smiles
CC1=C(C2=CC(=O)C3=C(C2(CC1)C)C(=C4C(=C3O)C(=CO4)C)O)C
Zagreb
142
Chi 3 C
2.5496
Chi 3 P
10.5394
Chi V 0
14.2798
Chi V 1
8.16429
Chi V 2
7.22975
Kappa 1
17.4156
Kappa 2
5.75
Kappa 3
2.2642
Mol Log P
4.663020000000005
Sc 3 Ch
0
Alog P Mr
93.151
Chi 3 Ch
0
Dipole X
-1.22863
Dipole Y
-2.52793
Dipole Z
0.01975
Iac Mean
1.34858
In Ch Ikey
VGDAVGPDHBMHBW-UHFFFAOYSA-N
Is Chiral
0
Admet Bbb
0.114
Chi V 3 C
1.49448
Chi V 3 P
5.86267
Es Sum D O
12.784
Es Sum T N
0
E Adj Equ
387.396
E Adj Mag
568.43
Hba Count
2
Hbd Count
2
Iac Total
59.3379
Jurs Rasa
0.75324
Jurs Rncg
0.20756
Jurs Rncs
5.87121
Jurs Rpcg
0.27164
Jurs Rpcs
1.90268
Jurs Rpsa
0.24675
Jurs Sasa
479.371
Jurs Tasa
361.082
Jurs Tpsa
118.289
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
86.8065
Shadow Xz
49.2084
Shadow Yz
31.8032
Shadow Nu
2.50782
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/246.mol2
Reference
319
Chi V 3 Ch
0
Dipole Mag
2.81074
Es Sum Aa N
0
Es Sum Aa O
5.481
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
21.656
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.3631
Kappa 2 Am
4.68121
Kappa 3 Am
1.76174
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
1.492
Es Sum Aa Nh
0
Es Sum Aaa C
0.668
Es Sum Aas C
1.289
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.625
Es Sum Dss C
3.022
Es Sum S Ch3
7.903
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-328.176
Jurs Dpsa 3
55.63
Jurs Fnsa 1
0.84229
Jurs Fnsa 2
-1.45843
Jurs Fnsa 3
-0.10408
Jurs Fpsa 1
0.1577
Jurs Fpsa 2
0.10955
Jurs Fpsa 3
0.01197
Jurs Pnsa 1
403.773
Jurs Pnsa 2
-699.129
Jurs Pnsa 3
-49.8905
Jurs Ppsa 1
75.5977
Jurs Ppsa 3
5.73946
Jurs Wnsa 1
193.557
Jurs Wnsa 2
-335.142
Jurs Wnsa 3
-23.9161
Jurs Wpsa 1
36.2393
Jurs Wpsa 3
2.75133
Num Pi Bonds
0
Admet Psa 2 D
71.486
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.669
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.511
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
4.527
Admet Ext Ppb
-1.52783
Drug Likeness
0.691
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
5
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
20
Num Ring Bonds
20
Organic Count
24
Rad Of Gyration
3.16546
Shadow Xyfrac
0.66576
Shadow Xzfrac
0.5953
Shadow Yzfrac
0.61169
Strain Energy
21.72
Es Count Ss Ch2
2
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
324.136
Molecular Sasa
497.636
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3979
Shadow Ylength
9.05598
Shadow Zlength
5.74117
Admet Bbb Level
1
Isomeric Smiles
CC1=C(C2=CC(=O)C3=C(C2(CC1)C)C(=C4C(=C3O)C(=CO4)C)O)C
Molecular Savol
437.275
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.94254
Admet Solubility
-5.649
Canonical Smiles
CC1=C(C2=CC(=O)C3=C(C2(CC1)C)C(=C4C(=C3O)C(=CO4)C)O)C
Herb Alias Names
157110-18-47,11-dihydroxy-3,4,8,11b-tetramethyl-1,2-dihydronaphtho[2,1-f][1]benzofuran-6-oneSCHEMBL8418009AKOS040735684D85138
Minimized Energy
24.27
Molecular Volume
263.08
Molecular Weight
324.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H20O4
Molecular Formula
C20H20O4
Num Rotatable Bonds
0
Num Aromatic Bonds
10
Num Aromatic Rings
2
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
131.232
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-4.26
Admet Ext Hepatotoxic
-0.122982
Admet Unknown Alog P98
0
Molecular Surface Area
332.43
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
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
70.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.263
Admet Ext Ppb Applicability#Md
14.2257
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.209
Admet Ext Ppb Applicability#Mdpvalue
3.6e-05
Molecular Fractional Polar Surface Area
0.212
Admet Ext Hepatotoxic Applicability#Md
13.291
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0