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Herb: 2Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35978
- Core Entity Id
- 43180
- Source Entity Count
- 1
- Preferred Name
- Tuduranine
- Name En
- Pubchem Id
- 363262
- Smiles Canonical
- COC1=C(C2=C3C(CC4=C2C=C(C=C4)O)NCCC3=C1)OC
- Molecular Formula
- C18H19NO3
- Molecular Weight
- 297.3540
- Inchikey
- KUECBJOPWMRHEX-CQSZACIVSA-N
- Inchi
- InChI=1S/C18H19NO3/c1-21-15-8-11-5-6-19-14-7-10-3-4-12(20)9-13(10)17(16(11)14)18(15)22-2/h3-4,8-9,14,19-20H,5-7H2,1-2H3/t14-/m1/s1
- Isomeric Smiles
- COC1=C(C2=C3[C@@H](CC4=C2C=C(C=C4)O)NCCC3=C1)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.8193
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8950
- Polar Surface Area
- 50.7200
- Molecular Volume
- 244.2100
- Alogp
- 2.7890
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tuduranine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tuduranine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tuduranine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tuduranine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tuduranine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Tuduranine
Role
alias
Source
HERB_v2
Preferred
No
Name
517-97-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
517-97-5
Role
alias
Source
HERB_v2
Preferred
No
Name
IMM2534G5P
Role
alias
Source
itcmdb_public
Preferred
No
Name
IMM2534G5P
Role
alias
Source
HERB_v2
Preferred
No
Name
Tsuduranine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tsuduranine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tsuduranine [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Tsuduranine [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tuduranin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tuduranin
Role
alias
Source
HERB_v2
Preferred
No
Name
Tuduranine hydrochloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tuduranine hydrochloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Tuduranine, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-IMM2534G5P
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-IMM2534G5P
Role
alias
Source
HERB_v2
Preferred
No
Name
青风藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QING FENG TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Orientvine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Tuduranine517-97-5IMM2534G5PTsuduranineTsuduranine [MI]TuduraninTuduranine hydrochlorideTuduranine, (-)-UNII-IMM2534G5P青风藤QING FENG TENGOrientvine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047337
Npass
NPC302713
Tcmid
22084
Sym Map
SMIT27336
Pub Chem
363262
Tcmbank
TCMBANKIN021115TCMBANKIN054459
Etcm Ingredient
Tuduranine
Itcmdb Generated
ITX-INGREDIENT-12C79B6D1EB6ITX-INGREDIENT-322997F784BDITX-INGREDIENT-1C7B771DC451
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.87966
Jx
2.03692
Jy
2.10664
Bic
0.7831
Cic
0.57976
Phi
3.27262
Sic
0.86999
Log D
1.645
Sc 0
22
Sc 1
25
Sc 2
37
Type
Other ingredients
Alog P
2.789
Chi 0
15.2672
Chi 1
10.7239
Chi 2
9.65975
In Ch I
InChI=1S/C18H19NO3/c1-21-15-8-11-5-6-19-14-7-10-3-4-12(20)9-13(10)17(16(11)14)18(15)22-2/h3-4,8-9,14,19-20H,5-7H2,1-2H3/t14-/m1/s1
Mol Wt
297.354
Pmi X
219.345
Energy
70.85
Sc 3 C
9
Sc 3 P
55
Smiles
COC1=C(C2=C3C(CC4=C2C=C(C=C4)O)NCCC3=C1)OC
Zagreb
124
Chi 3 C
1.44972
Chi 3 P
8.79427
Chi V 0
12.7718
Chi V 1
7.55999
Chi V 2
5.86215
Kappa 1
15.5232
Kappa 2
6.13586
Kappa 3
2.51239
Mol Log P
2.819300000000001
Sc 3 Ch
0
Version
v2
Alog P Mr
85.351
Chi 3 Ch
0
Dipole X
0.66621
Dipole Y
3.44212
Dipole Z
-0.00819
Iac Mean
1.44232
In Ch Ikey
KUECBJOPWMRHEX-CQSZACIVSA-N
Is Chiral
0
Suppress
0
Tcm Name
青风藤
Admet Bbb
-0.107
Chi V 3 C
0.69751
Chi V 3 P
4.71587
Es Sum D O
0
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
2
Hbd Count
2
Iac Total
59.1355
Jurs Rasa
0.79553
Jurs Rncg
0.22213
Jurs Rncs
11.1388
Jurs Rpcg
0.26112
Jurs Rpcs
2.01821
Jurs Rpsa
0.20446
Jurs Sasa
453.884
Jurs Tasa
361.082
Jurs Tpsa
92.8026
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
83.1318
Shadow Xz
36.697
Shadow Yz
36.0585
Shadow Nu
2.33265
Tcm Name2
QING FENG TENG
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/8692.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.50601
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
9.922
Es Sum Ss O
11.21
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.9096
Kappa 2 Am
5.17609
Kappa 3 Am
2.03407
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.68
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
7.724
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
Es Sum S Ch3
3.338
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
4
Es Sum Sss N
0
Jurs Dpsa 1
-159.705
Jurs Dpsa 3
44.0246
Jurs Fnsa 1
0.67593
Jurs Fnsa 2
-1.09809
Jurs Fnsa 3
-0.08089
Jurs Fpsa 1
0.32406
Jurs Fpsa 2
0.14018
Jurs Fpsa 3
0.01611
Jurs Pnsa 1
306.795
Jurs Pnsa 2
-498.404
Jurs Pnsa 3
-36.711
Jurs Ppsa 1
147.089
Jurs Ppsa 3
7.3136
Jurs Wnsa 1
139.249
Jurs Wnsa 2
-226.218
Jurs Wnsa 3
-16.6626
Jurs Wpsa 1
66.7616
Jurs Wpsa 3
3.31952
Num Pi Bonds
0
Tcm Name En
Orientvine
Admet Psa 2 D
51.485
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
2.887
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.301
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
2.789
Admet Ext Ppb
-4.74988
Drug Likeness
0.895
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
20
Organic Count
22
Rad Of Gyration
2.78521
Shadow Xyfrac
0.70082
Shadow Xzfrac
0.71969
Shadow Yzfrac
0.70909
Strain Energy
36.06
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
297.136
Molecular Sasa
495.821
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.906
Shadow Ylength
10.8765
Shadow Zlength
4.67535
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C2=C3[C@@H](CC4=C2C=C(C=C4)O)NCCC3=C1)OC
Molecular Savol
434.556
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.26055
Admet Solubility
-4.187
Canonical Smiles
COC1=C(C2=C3C(CC4=C2C=C(C=C4)O)NCCC3=C1)OC
Herb Alias Names
TsuduranineTuduranin(-)-TuduranineTsuduranine [MI]Tuduranine, (-)-IMM2534G5P517-97-5UNII-IMM2534G5PTuduranine hydrochloride
Minimized Energy
34.79
Molecular Weight
297.140
Molecular Volume
244.21
Molecular Weight
297.3 g/mol
Num Macro Chains
0
Molecular Formula
C18H19NO3
Molecular Formula
C18H19NO3
Molecular Formula
C18H19NO3
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
79.3016
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.227
Admet Ext Hepatotoxic
0.200347
Admet Unknown Alog P98
0
Molecular Surface Area
293.8
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
50.72
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.159
Admet Ext Ppb Applicability#Md
9.38429
Fda Maximum Daily Dose (Fdamdd)
0.971
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.3848
Admet Ext Ppb Applicability#Mdpvalue
0.984956
Molecular Fractional Polar Surface Area
0.172
Admet Ext Hepatotoxic Applicability#Md
9.39082
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.010563
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.274625
Quantitative Estimate Of Drug Likeness（Qed）
0.895