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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19560
- Core Entity Id
- 24924
- Source Entity Count
- 1
- Preferred Name
- Fuscoporine
- Name En
- Pubchem Id
- 5317433
- Smiles Canonical
- C1=CC(=C2C=C(C(=CC2=C1O)C=COC(=O)C3=C(C=C(C(=C3)C(=O)O)O)O)O)O
- Molecular Formula
- C20H14O9
- Molecular Weight
- 398.3230
- Inchikey
- GVOVUUGMYUOPJR-ONEGZZNKSA-N
- Inchi
- InChI=1S/C20H14O9/c21-14-1-2-15(22)11-7-16(23)9(5-10(11)14)3-4-29-20(28)13-6-12(19(26)27)17(24)8-18(13)25/h1-8,21-25H,(H,26,27)/b4-3+
- Isomeric Smiles
- C1=CC(=C2C=C(C(=CC2=C1O)/C=C/OC(=O)C3=C(C=C(C(=C3)C(=O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8937
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2200
- Polar Surface Area
- 164.7400
- Molecular Volume
- 280.2300
- Alogp
- 2.5320
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fuscoporine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fuscoporine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fuscoporine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
fuscoporine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026936
Npass
NPC247113
Tcmid
8032
Pub Chem
5317433
Tcmbank
TCMBANKIN049609
Etcm Ingredient
Fuscoporine
Itcmdb Generated
ITX-INGREDIENT-5BF553BECA97
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.67644
Jx
1.80614
Jy
1.89945
Bic
0.67964
Cic
1.18154
Phi
5.63602
Sic
0.75678
Log D
0.653
Sc 0
29
Sc 1
31
Sc 2
45
Alog P
2.532
Chi 0
21.2922
Chi 1
13.6844
Chi 2
12.9743
In Ch I
InChI=1S/C20H14O9/c21-14-1-2-15(22)11-7-16(23)9(5-10(11)14)3-4-29-20(28)13-6-12(19(26)27)17(24)8-18(13)25/h1-8,21-25H,(H,26,27)/b4-3+
Mol Wt
398.3230000000001
Pmi X
187.992
Energy
41.23
Sc 3 C
12
Sc 3 P
59
Smiles
C1=CC(=C2C=C(C(=CC2=C1O)C=COC(=O)C3=C(C=C(C(=C3)C(=O)O)O)O)O)O
Zagreb
152
Chi 3 C
2.45854
Chi 3 P
10.684
Chi V 0
14.5268
Chi V 1
8.0318
Chi V 2
5.96013
Kappa 1
23.6587
Kappa 2
10.08
Kappa 3
5.43751
Mol Log P
2.893700000000002
Sc 3 Ch
0
Alog P Mr
98.725
Chi 3 Ch
0
Dipole X
-10.7036
Dipole Y
-0.66604
Dipole Z
-0.00128
Iac Mean
1.51298
In Ch Ikey
GVOVUUGMYUOPJR-ONEGZZNKSA-N
Is Chiral
0
Chi V 3 C
0.78206
Chi V 3 P
4.10483
Es Sum D O
23.123
Es Sum T N
0
E Adj Equ
431.052
E Adj Mag
584.267
Hba Count
3
Hbd Count
5
Iac Total
65.0585
Jurs Rasa
0.4155
Jurs Rncg
0.1158
Jurs Rncs
3.72257
Jurs Rpcg
0.23978
Jurs Rpcs
2.14279
Jurs Rpsa
0.58449
Jurs Sasa
587.675
Jurs Tasa
244.183
Jurs Tpsa
343.492
Num Atoms
29
Num Bonds
31
Num Rings
3
Shadow Xy
109.871
Shadow Xz
53.0662
Shadow Yz
25.3988
Shadow Nu
5.44774
V Adj Equ
319.295
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/3184.mol2
Reference
792
Chi V 3 Ch
0
Dipole Mag
10.7243
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
57.944
Es Sum Ss O
4.831
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.4541
Kappa 2 Am
7.99078
Kappa 3 Am
4.11001
Num Hdonors
6
Num Chains
9
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
6.576
Es Sum Aa Nh
0
Es Sum Aaa C
0.461
Es Sum Aas C
-2.895
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.07
Es Sum Dss C
-2.613
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
-399.767
Jurs Dpsa 3
122.771
Jurs Fnsa 1
0.84012
Jurs Fnsa 2
-2.61353
Jurs Fnsa 3
-0.19149
Jurs Fpsa 1
0.15987
Jurs Fpsa 2
0.19993
Jurs Fpsa 3
0.01742
Jurs Pnsa 1
493.721
Jurs Pnsa 2
-1535.91
Jurs Pnsa 3
-112.53
Jurs Ppsa 1
93.9537
Jurs Ppsa 3
10.2408
Jurs Wnsa 1
290.148
Jurs Wnsa 2
-902.613
Jurs Wnsa 3
-66.1309
Jurs Wpsa 1
55.2142
Jurs Wpsa 3
6.01826
Num Pi Bonds
0
Admet Psa 2 D
168.424
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
6
Es Count Ss O
1
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
9
Num H Donors
6
Admet Alog P98
2.532
Admet Ext Ppb
-2.63817
Drug Likeness
0.22
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
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
8
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
29
Rad Of Gyration
5.3063
Shadow Xyfrac
0.62679
Shadow Xzfrac
0.84109
Shadow Yzfrac
0.78935
Strain Energy
44.33
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
398.064
Molecular Sasa
570.25
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.5393
Shadow Ylength
9.4551
Shadow Zlength
3.40311
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C2C=C(C(=CC2=C1O)/C=C/OC(=O)C3=C(C=C(C(=C3)C(=O)O)O)O)O)O
Molecular Savol
513.554
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.349
Admet Solubility
-3.914
Canonical Smiles
C1=CC(=C2C=C(C(=CC2=C1O)C=COC(=O)C3=C(C=C(C(=C3)C(=O)O)O)O)O)O
Minimized Energy
-3.1
Molecular Weight
398.060
Molecular Volume
280.23
Molecular Weight
398.32
Num Macro Chains
0
Molecular Formula
C20H14O9
Molecular Formula
C20H14O9
Molecular Formula
C20H14O9
Num Rotatable Bonds
4
Num Aromatic Bonds
17
Num Aromatic Rings
3
Num Explicit Atoms
29
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
289.37
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-3.206
Admet Ext Hepatotoxic
3.35426
Admet Unknown Alog P98
0
Molecular Surface Area
366.89
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
164.74
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.507
Admet Ext Ppb Applicability#Md
13.1305
Fda Maximum Daily Dose (Fdamdd)
0.711
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8347
Admet Ext Ppb Applicability#Mdpvalue
0.003555
Molecular Fractional Polar Surface Area
0.449
Admet Ext Hepatotoxic Applicability#Md
10.7711
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000449
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.01251
Quantitative Estimate Of Drug Likeness（Qed）
0.220