Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36641
- Core Entity Id
- 43922
- Source Entity Count
- 1
- Preferred Name
- Vuttatube
- Name En
- Pubchem Id
- 443693
- Smiles Canonical
- O[C@@H]1C=C[C@]23CCN(Cc4cc5c(cc42)OCO5)[C@H]3C1
- Molecular Formula
- C16H17NO3
- Molecular Weight
- 271.3110
- Inchikey
- RPAORVSEYNOMBR-RLCCDNCMSA-N
- Inchi
- InChI=1S/C16H17NO3/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13/h1-2,5,7,11,15,18H,3-4,6,8-9H2/t11-,15+,16+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.2430
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 41.9300
- Molecular Volume
- 213.0000
- Alogp
- 1.2430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vuttatube
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vuttatube
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vuttatube
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vuttatube
Role
preferred
Source
TCMBank
Preferred
Yes
Name
石蒜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI SUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shorttube Lycoris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
石蒜SHI SUANShorttube Lycoris
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048184
Tcmid
32222
Tcmbank
TCMBANKIN050401
Etcm Ingredient
Vuttatube
Itcmdb Generated
ITX-INGREDIENT-2CFA4F18F0B0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.74643
Jx
1.68693
Jy
1.75164
Bic
0.77931
Cic
0.57548
Phi
2.1254
Sic
0.86684
Log D
-0.318
Sc 0
20
Sc 1
24
Sc 2
38
Alog P
1.243
Chi 0
13.3196
Chi 1
9.76078
Chi 2
9.5427
Pmi X
85.9614
Energy
60.12
Sc 3 C
11
Sc 3 P
58
Smiles
C1([H])([H])Oc(c([H])c([C@@](C([H])([H])C2([H])[H])(C([H])=C([H])[C@@]([H])(O[H])C3([H])[H])[C@@]3([H])N2C4([H])[H])c4c5[H])c5O1
Zagreb
124
Chi 3 C
1.71542
Chi 3 P
8.93862
Chi V 0
11.2106
Chi V 1
7.30677
Chi V 2
6.30142
Kappa 1
12.5347
Kappa 2
4.26315
Kappa 3
1.63733
Sc 3 Ch
0
Alog P Mr
75.145
Chi 3 Ch
0
Dipole X
7.1926
Dipole Y
-2.29686
Dipole Z
0.56515
Iac Mean
1.47318
Is Chiral
0
Tcm Name
石蒜
Admet Bbb
-0.435
Chi V 3 C
1.02318
Chi V 3 P
5.40192
Es Sum D O
0
Es Sum T N
0
E Adj Equ
324.142
E Adj Mag
474.842
Hba Count
2
Hbd Count
1
Iac Total
54.508
Jurs Rasa
0.72772
Jurs Rncg
0.24535
Jurs Rncs
12.7762
Jurs Rpcg
0.299
Jurs Rpcs
14.6603
Jurs Rpsa
0.27227
Jurs Sasa
409.223
Jurs Tasa
297.802
Jurs Tpsa
111.421
Num Atoms
20
Num Bonds
24
Num Rings
5
Shadow Xy
65.3816
Shadow Xz
47.6372
Shadow Yz
30.9847
Shadow Nu
2.32372
Tcm Name2
SHI SUAN
V Adj Equ
211.744
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/8930.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
7.57156
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
9.952
Es Sum Ss O
11.066
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.4585
Kappa 2 Am
3.70973
Kappa 3 Am
1.38222
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
4.321
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.475
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.214
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
2.511
Jurs Dpsa 1
-113.112
Jurs Dpsa 3
55.0766
Jurs Fnsa 1
0.6382
Jurs Fnsa 2
-1.01167
Jurs Fnsa 3
-0.1075
Jurs Fpsa 1
0.36179
Jurs Fpsa 2
0.19189
Jurs Fpsa 3
0.02708
Jurs Pnsa 1
261.168
Jurs Pnsa 2
-413.997
Jurs Pnsa 3
-43.9914
Jurs Ppsa 1
148.056
Jurs Ppsa 3
11.0852
Jurs Wnsa 1
106.876
Jurs Wnsa 2
-169.417
Jurs Wnsa 3
-18.0023
Jurs Wpsa 1
60.5878
Jurs Wpsa 3
4.53632
Num Pi Bonds
0
Tcm Name En
Shorttube Lycoris
Admet Psa 2 D
42.028
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.353
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.124
Es Sum Sss Nh
0
Es Sum Ssss C
0.063
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
1.243
Admet Ext Ppb
-0.480887
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
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
1
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
23
Organic Count
20
Rad Of Gyration
3.12291
Shadow Xyfrac
0.6383
Shadow Xzfrac
0.63584
Shadow Yzfrac
0.70291
Strain Energy
31.49
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
271.121
Molecular Sasa
430.518
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1944
Shadow Ylength
7.7631
Shadow Zlength
5.67815
Admet Bbb Level
2
Molecular Savol
377.258
Num Atom Classes
20
Num Bridge Bonds
9
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.50479
Admet Solubility
-3.007
Minimized Energy
28.63
Molecular Weight
271.120
Molecular Volume
213
Molecular Weight
271.311
Num Macro Chains
0
Molecular Formula
C16H17NO3
Molecular Formula
C16H17NO3
Molecular Formula
C16H17NO3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
59.3394
Num Bridge Head Atoms
2
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.099
Admet Ext Hepatotoxic
-3.07665
Admet Unknown Alog P98
0
Molecular Surface Area
246.23
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
41.93
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.137
Admet Ext Ppb Applicability#Md
11.6558
Fda Maximum Daily Dose (Fdamdd)
0.973
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.1502
Admet Ext Ppb Applicability#Mdpvalue
0.189772
Molecular Fractional Polar Surface Area
0.17
Admet Ext Hepatotoxic Applicability#Md
11.9767
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000178
Quantitative Estimate Of Drug Likeness（Qed）
0.727