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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19357
- Core Entity Id
- 24696
- Source Entity Count
- 1
- Preferred Name
- Forrestiin a
- Name En
- Pubchem Id
- 5317380
- Smiles Canonical
- CC1=C(C(=O)C2C(CCCC2(C1C=CC3C=CC(=O)O3)C)(C)C)O
- Molecular Formula
- C20H26O4
- Molecular Weight
- 330.4240
- Inchikey
- BGBIOFODGUKISW-YFTISJBYSA-N
- Inchi
- InChI=1S/C20H26O4/c1-12-14(8-6-13-7-9-15(21)24-13)20(4)11-5-10-19(2,3)18(20)17(23)16(12)22/h6-9,13-14,18,22H,5,10-11H2,1-4H3/b8-6+/t13?,14-,18-,20+/m0/s1
- Isomeric Smiles
- CC1=C(C(=O)[C@@H]2[C@@]([C@H]1/C=C/C3C=CC(=O)O3)(CCCC2(C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.8877
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6160
- Polar Surface Area
- 63.6000
- Molecular Volume
- 285.7100
- Alogp
- 3.3890
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Forrestiin A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Forrestiin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Forrestiin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Forrestiin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Forrestiin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
forrestiin a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026678
Npass
NPC50628
Tcmid
7913
Sym Map
SMIT23965
Pub Chem
5317380
Tcmbank
TCMBANKIN048858
Etcm Ingredient
Forrestiin A
Itcmdb Generated
ITX-INGREDIENT-1D764B5C91F7ITX-INGREDIENT-654602D38DB7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68456
Jx
1.99035
Jy
2.04231
Bic
0.74372
Cic
0.9004
Phi
4.16841
Sic
0.80361
Log D
2.999
Sc 0
24
Sc 1
26
Sc 2
41
Type
Other ingredients
Alog P
3.389
Chi 0
17.6983
Chi 1
11.1654
Chi 2
11.3711
In Ch I
InChI=1S/C20H26O4/c1-12-14(8-6-13-7-9-15(21)24-13)20(4)11-5-10-19(2,3)18(20)17(23)16(12)22/h6-9,13-14,18,22H,5,10-11H2,1-4H3/b8-6+/t13?,14-,18-,20+/m0/s1
Mol Wt
330.424
Pmi X
149.932
Energy
37.44
Sc 3 C
15
Sc 3 P
56
Smiles
CC1=C(C(=O)C2C(CCCC2(C1C=CC3C=CC(=O)O3)C)(C)C)O
Zagreb
134
Chi 3 C
3.01457
Chi 3 P
9.4445
Chi V 0
14.8871
Chi V 1
8.66138
Chi V 2
8.34058
Kappa 1
18.7811
Kappa 2
6.62224
Kappa 3
3.24107
Mol Log P
3.887700000000002
Sc 3 Ch
0
Version
v2
Alog P Mr
94.792
Chi 3 Ch
0
Dipole X
-1.81018
Dipole Y
-5.187
Dipole Z
-1.64511
Iac Mean
1.31085
In Ch Ikey
BGBIOFODGUKISW-YFTISJBYSA-N
Is Chiral
0
Suppress
0
Admet Bbb
-0.125
Chi V 3 C
2.32387
Chi V 3 P
6.21068
Es Sum D O
24.045
Es Sum T N
0
E Adj Equ
360.37
E Adj Mag
521.319
Hba Count
3
Hbd Count
1
Iac Total
65.5428
Jurs Rasa
0.69122
Jurs Rncg
0.19844
Jurs Rncs
8.07986
Jurs Rpcg
0.39171
Jurs Rpcs
2.93288
Jurs Rpsa
0.30877
Jurs Sasa
495.476
Jurs Tasa
342.484
Jurs Tpsa
152.992
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
78.3208
Shadow Xz
62.5872
Shadow Yz
39.6372
Shadow Nu
2.0856
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/3123.mol2
Reference
322
Chi V 3 Ch
0
Dipole Mag
5.73481
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
10.439
Es Sum Ss O
4.936
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.3078
Kappa 2 Am
5.78015
Kappa 3 Am
2.75279
Num Hdonors
1
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.444
Es Sum Dss C
1.071
Es Sum S Ch3
8.281
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-334.62
Jurs Dpsa 3
64.8445
Jurs Fnsa 1
0.83767
Jurs Fnsa 2
-1.50891
Jurs Fnsa 3
-0.1181
Jurs Fpsa 1
0.16232
Jurs Fpsa 2
0.11851
Jurs Fpsa 3
0.01277
Jurs Pnsa 1
415.048
Jurs Pnsa 2
-747.626
Jurs Pnsa 3
-58.5125
Jurs Ppsa 1
80.4282
Jurs Ppsa 3
6.33195
Jurs Wnsa 1
205.646
Jurs Wnsa 2
-370.431
Jurs Wnsa 3
-28.9916
Jurs Wpsa 1
39.8503
Jurs Wpsa 3
3.13733
Num Pi Bonds
0
Admet Psa 2 D
64.347
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.326
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.205
Es Sum Sss Nh
0
Es Sum Ssss C
-0.342
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
3.389
Admet Ext Ppb
-1.61727
Drug Likeness
0.616
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
5
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
26
Num Ring Bonds
16
Organic Count
24
Rad Of Gyration
2.93322
Shadow Xyfrac
0.64596
Shadow Xzfrac
0.66155
Shadow Yzfrac
0.68181
Strain Energy
16.39
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
330.183
Molecular Sasa
519.902
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.0467
Shadow Ylength
8.63161
Shadow Zlength
6.73508
Admet Bbb Level
2
Isomeric Smiles
CC1=C(C(=O)[C@@H]2[C@@]([C@H]1/C=C/C3C=CC(=O)O3)(CCCC2(C)C)C)O
Molecular Savol
450.341
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.53263
Admet Solubility
-4.628
Canonical Smiles
CC1=C(C(=O)C2C(CCCC2(C1C=CC3C=CC(=O)O3)C)(C)C)O
Minimized Energy
21.05
Molecular Weight
330.180
Molecular Volume
285.71
Molecular Weight
330.418
Num Macro Chains
0
Molecular Formula
C20H26O4
Molecular Formula
C20H26O4
Molecular Formula
C20H26O4
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
111.862
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-4.9
Admet Ext Hepatotoxic
-5.11633
Admet Unknown Alog P98
0
Molecular Surface Area
362.21
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
63.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.215
Admet Ext Ppb Applicability#Md
10.4725
Fda Maximum Daily Dose (Fdamdd)
0.612
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.8454
Admet Ext Ppb Applicability#Mdpvalue
0.747361
Molecular Fractional Polar Surface Area
0.175
Admet Ext Hepatotoxic Applicability#Md
10.5277
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.029376
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.024927
Quantitative Estimate Of Drug Likeness（Qed）
0.843