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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28873
- Core Entity Id
- 35280
- Source Entity Count
- 1
- Preferred Name
- Pachycarin b
- Name En
- Pubchem Id
- 5320356
- Smiles Canonical
- COC1=C(C(=CC=C1)OC)C2=C(C(=O)C3=C(O2)C4=C(C=C3)OC=C4)OC
- Molecular Formula
- C20H16O6
- Molecular Weight
- 352.3420
- Inchikey
- YQGZXCKIZNYZAH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H16O6/c1-22-14-5-4-6-15(23-2)16(14)19-20(24-3)17(21)12-7-8-13-11(9-10-25-13)18(12)26-19/h4-10H,1-3H3
- Isomeric Smiles
- COC1=C(C(=CC=C1)OC)C2=C(C(=O)C3=C(O2)C4=C(C=C3)OC=C4)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.2320
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5470
- Polar Surface Area
- 67.1300
- Molecular Volume
- 265.1300
- Alogp
- 3.0950
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pachycarin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pachycarin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pachycarin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pachycarin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苦檀子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU TAN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thickfruit Millettia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苦檀子KU TAN ZIThickfruit Millettia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038548
Npass
NPC185748
Tcmid
16479
Pub Chem
5320356
Tcmbank
TCMBANKIN014868TCMBANKIN053592
Etcm Ingredient
Pachycarin B
Itcmdb Generated
ITX-INGREDIENT-CF0FCFD6EEC5ITX-INGREDIENT-A79944B80F80
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73814
Jx
1.90963
Jy
2.02614
Bic
0.70725
Cic
0.96229
Phi
4.17792
Sic
0.79527
Log D
3.095
Sc 0
26
Sc 1
29
Sc 2
42
Alog P
3.095
Chi 0
18.2588
Chi 1
12.6894
Chi 2
10.9356
In Ch I
InChI=1S/C20H16O6/c1-22-14-5-4-6-15(23-2)16(14)19-20(24-3)17(21)12-7-8-13-11(9-10-25-13)18(12)26-19/h4-10H,1-3H3
Mol Wt
352.342
Pmi X
229.593
Energy
75.44
Sc 3 C
10
Sc 3 P
63
Smiles
COC1=C(C(=CC=C1)OC)C2=C(C(=O)C3=C(O2)C4=C(C=C3)OC=C4)OC
Zagreb
142
Chi 3 C
1.48397
Chi 3 P
10.3866
Chi V 0
14.4909
Chi V 1
7.91602
Chi V 2
5.60575
Kappa 1
19.3222
Kappa 2
8.16326
Kappa 3
3.33786
Mol Log P
4.232000000000004
Sc 3 Ch
0
Alog P Mr
95.188
Chi 3 Ch
0
Dipole X
-1.45684
Dipole Y
-0.07833
Dipole Z
-0.0007
Iac Mean
1.44116
In Ch Ikey
YQGZXCKIZNYZAH-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
苦檀子
Admet Bbb
-0.235
Chi V 3 C
0.58773
Chi V 3 P
4.30601
Es Sum D O
13.021
Es Sum T N
0
E Adj Equ
394.108
E Adj Mag
536.955
Hba Count
6
Hbd Count
0
Iac Total
60.529
Jurs Rasa
0.8422
Jurs Rncg
0.16067
Jurs Rncs
0.72308
Jurs Rpcg
0.18236
Jurs Rpcs
1.3214
Jurs Rpsa
0.15779
Jurs Sasa
503.582
Jurs Tasa
424.12
Jurs Tpsa
79.4623
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
98.0134
Shadow Xz
38.4761
Shadow Yz
31.0847
Shadow Nu
4.01442
Tcm Name2
KU TAN ZI
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/6560.mol2
Reference
831
Chi V 3 Ch
0
Dipole Mag
1.45893
Es Sum Aa N
0
Es Sum Aa O
5.415
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
22.452
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.6852
Kappa 2 Am
6.51032
Kappa 3 Am
2.51344
Num Hdonors
0
Num Chains
5
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
12.032
Es Sum Aa Nh
0
Es Sum Aaa C
1.334
Es Sum Aas C
2.348
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.052
Es Sum S Ch3
4.51
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
45.1652
Jurs Dpsa 3
44.5353
Jurs Fnsa 1
0.45515
Jurs Fnsa 2
-0.98724
Jurs Fnsa 3
-0.05641
Jurs Fpsa 1
0.54484
Jurs Fpsa 2
0.65976
Jurs Fpsa 3
0.03203
Jurs Pnsa 1
229.209
Jurs Pnsa 2
-497.156
Jurs Pnsa 3
-28.4039
Jurs Ppsa 1
274.374
Jurs Ppsa 3
16.1314
Jurs Wnsa 1
115.425
Jurs Wnsa 2
-250.359
Jurs Wnsa 3
-14.3037
Jurs Wpsa 1
138.17
Jurs Wpsa 3
8.12349
Num Pi Bonds
0
Tcm Name En
Thickfruit Millettia
Admet Psa 2 D
65.575
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
0
Es Count Ss O
4
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
6
Num H Donors
0
Admet Alog P98
3.095
Admet Ext Ppb
-0.531958
Drug Likeness
0.547
Es Count Aa Ch
7
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
0
Es Count Dss C
3
Es Count S Ch3
3
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
16
Num Ring Bonds
21
Organic Count
26
Rad Of Gyration
3.59653
Shadow Xyfrac
0.64518
Shadow Xzfrac
0.82769
Shadow Yzfrac
0.82142
Strain Energy
43.44
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
352.095
Molecular Sasa
544.8
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.6606
Shadow Ylength
11.1206
Shadow Zlength
3.40288
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C(=CC=C1)OC)C2=C(C(=O)C3=C(O2)C4=C(C=C3)OC=C4)OC
Molecular Savol
483.271
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.00279
Admet Solubility
-4.872
Canonical Smiles
COC1=C(C(=CC=C1)OC)C2=C(C(=O)C3=C(O2)C4=C(C=C3)OC=C4)OC
Minimized Energy
32
Molecular Weight
352.090
Molecular Volume
265.13
Molecular Weight
352.337
Num Macro Chains
0
Molecular Formula
C20H16O6
Molecular Formula
C20H16O6
Molecular Formula
C20H16O6
Num Rotatable Bonds
4
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
26
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
84.3521
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.71
Admet Ext Hepatotoxic
1.50493
Admet Unknown Alog P98
0
Molecular Surface Area
347.54
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
67.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.154
Admet Ext Ppb Applicability#Md
11.1964
Fda Maximum Daily Dose (Fdamdd)
0.040
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.9544
Admet Ext Ppb Applicability#Mdpvalue
0.386232
Molecular Fractional Polar Surface Area
0.193
Admet Ext Hepatotoxic Applicability#Md
11.0411
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.005434
Quantitative Estimate Of Drug Likeness（Qed）
0.547