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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30790
- Core Entity Id
- 37406
- Source Entity Count
- 1
- Preferred Name
- Protosappanin c
- Name En
- Pubchem Id
- 13846692
- Smiles Canonical
- C1C2=CC(=C(C=C2C3=C(C=C(C=C3)O)OCC1(C=O)O)O)O
- Molecular Formula
- C16H14O6
- Molecular Weight
- 302.2820
- Inchikey
- QNHPMVBTMIUVRU-INIZCTEOSA-N
- Inchi
- InChI=1S/C16H14O6/c17-7-16(21)6-9-3-13(19)14(20)5-12(9)11-2-1-10(18)4-15(11)22-8-16/h1-5,7,18-21H,6,8H2/t16-/m0/s1
- Isomeric Smiles
- C1C2=CC(=C(C=C2C3=C(C=C(C=C3)O)OC[C@]1(C=O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3353
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4680
- Polar Surface Area
- 107.2200
- Molecular Volume
- 225.3500
- Alogp
- 1.7430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Protosappanin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Protosappanin C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Protosappanin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Protosappanin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
protosappanin c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040943
Npass
NPC113849
Tcmid
17974
Sym Map
SMIT26285
Tcm Id
23506
Pub Chem
13846692
Tcmbank
TCMBANKIN046218
Etcm Ingredient
Protosappanin C
Itcmdb Generated
ITX-INGREDIENT-3A3C3825F42EITX-INGREDIENT-620EA07777AE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.42511
Jx
2.20097
Jy
2.29401
Bic
0.69135
Cic
1.03431
Phi
3.5561
Sic
0.76806
Log D
0.431
Sc 0
22
Sc 1
24
Sc 2
36
Type
Other ingredients
Alog P
1.743
Chi 0
15.9054
Chi 1
10.4156
Chi 2
10.0991
In Ch I
InChI=1S/C16H14O6/c17-7-16(21)6-9-3-13(19)14(20)5-12(9)11-2-1-10(18)4-15(11)22-8-16/h1-5,7,18-21H,6,8H2/t16-/m0/s1
Mol Wt
302.282
Pmi X
247.978
Energy
67.69
Sc 3 C
11
Sc 3 P
47
Smiles
C1C2=CC(=C(C=C2C3=C(C=C(C=C3)O)OCC1(C=O)O)O)O
Zagreb
120
37 Flag
37
Chi 3 C
2.29235
Chi 3 P
8.47597
Chi V 0
11.4837
Chi V 1
6.61499
Chi V 2
5.36541
C Count
16
Kappa 1
16.8438
Kappa 2
6.48148
Kappa 3
3.44047
Mol Log P
1.335300000000001
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
77.21
Chi 3 Ch
0
Dipole X
-3.78334
Dipole Y
-1.56273
Dipole Z
-0.69022
Iac Mean
1.48068
In Ch Ikey
QNHPMVBTMIUVRU-INIZCTEOSA-N
Is Chiral
0
Suppress
0
Admet Bbb
-1.348
Chi V 3 C
0.94767
Chi V 3 P
3.64931
Es Sum D O
11.196
Es Sum T N
0
E Adj Equ
313.093
E Adj Mag
444.235
Hba Count
2
Hbd Count
3
Iac Total
53.3045
Jurs Rasa
0.4825
Jurs Rncg
0.16719
Jurs Rncs
5.19516
Jurs Rpcg
0.19798
Jurs Rpcs
4.73404
Jurs Rpsa
0.51749
Jurs Sasa
453.017
Jurs Tasa
218.581
Jurs Tpsa
234.436
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
78.0614
Shadow Xz
44.0259
Shadow Yz
39.1409
Shadow Nu
2.40795
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2007_3d_all/17988.mol2
Reference
1521, 3339
Chi V 3 Ch
0
Dipole Mag
4.15115
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
39.283
Es Sum Ss O
5.457
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.831
Kappa 2 Am
5.27505
Kappa 3 Am
2.68935
Num Hdonors
4
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
1
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.065
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.146
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.383
Es Sum Dss C
0
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
-256.415
Jurs Dpsa 3
93.4186
Jurs Fnsa 1
0.783
Jurs Fnsa 2
-1.77753
Jurs Fnsa 3
-0.18724
Jurs Fpsa 1
0.21699
Jurs Fpsa 2
0.16858
Jurs Fpsa 3
0.01898
Jurs Pnsa 1
354.716
Jurs Pnsa 2
-805.248
Jurs Pnsa 3
-84.8202
Jurs Ppsa 1
98.3012
Jurs Ppsa 3
8.59839
Jurs Wnsa 1
160.692
Jurs Wnsa 2
-364.791
Jurs Wnsa 3
-38.425
Jurs Wpsa 1
44.5321
Jurs Wpsa 3
3.89521
Num Pi Bonds
0
Admet Psa 2 D
109.492
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
4
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.354
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-1.763
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
1.743
Admet Ext Ppb
-7.91456
Drug Likeness
0.468
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
0
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
6
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
18
Organic Count
22
Rad Of Gyration
2.92493
Shadow Xyfrac
0.52148
Shadow Xzfrac
0.63304
Shadow Yzfrac
0.62962
Strain Energy
51.87
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
302.079
Molecular Sasa
467.728
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9408
Shadow Ylength
11.5674
Shadow Zlength
5.37417
Admet Bbb Level
3
Isomeric Smiles
C1C2=CC(=C(C=C2C3=C(C=C(C=C3)O)OC[C@]1(C=O)O)O)O
Molecular Savol
416.627
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.63788
Admet Solubility
-2.544
Canonical Smiles
C1C2=CC(=C(C=C2C3=C(C=C(C=C3)O)OCC1(C=O)O)O)O
Minimized Energy
15.82
Molecular Weight
302.080
Molecular Volume
225.35
Molecular Weight
302.28 g/mol
Num Macro Chains
0
Molecular Formula
C16H14O6
Molecular Formula
C16H14O6
Molecular Formula
C16H14O6
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.799
Admet Ext Hepatotoxic
-1.70027
Admet Unknown Alog P98
0
Molecular Surface Area
285.86
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.409
Admet Ext Ppb Applicability#Md
13.7174
Fda Maximum Daily Dose (Fdamdd)
0.435
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.0222
Admet Ext Ppb Applicability#Mdpvalue
0.00036
Molecular Fractional Polar Surface Area
0.375
Admet Ext Hepatotoxic Applicability#Md
10.6611
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.01721
Quantitative Estimate Of Drug Likeness（Qed）
0.468