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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25925
- Core Entity Id
- 32008
- Source Entity Count
- 1
- Preferred Name
- Meteloidine
- Name En
- Pubchem Id
- 12312780
- Smiles Canonical
- CC=C(C)C(=O)OC1CC2C(C(C(C1)N2C)O)O
- Molecular Formula
- C13H21NO4
- Molecular Weight
- 255.3140
- Inchikey
- YZFJTFVPCWEPND-LTDHHRLMSA-N
- Inchi
- InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-8-5-9-11(15)12(16)10(6-8)14(9)3/h4,8-12,15-16H,5-6H2,1-3H3/b7-4+/t8?,9-,10+,11-,12+
- Isomeric Smiles
- C/C=C(\C)/C(=O)OC1C[C@@H]2[C@H]([C@H]([C@H](C1)N2C)O)O
- Cas Id
- 526-13-6
- Ob Score
- 21.5880
- Mol Logp
- 0.0626
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5390
- Polar Surface Area
- 70.0000
- Molecular Volume
- 218.1400
- Alogp
- 0.5320
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Meteloidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Meteloidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Meteloidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Meteloidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Meteloidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1alphaH,5alphaH-Tropane-3alpha,6beta,7beta-triol, 3-(2-methylcrotonate), (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1alphaH,5alphaH-Tropane-3alpha,6beta,7beta-triol, 3-(2-methylcrotonate), (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Tigloyloxy-6,7-dihydroxytropane
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Tigloyloxy-6,7-dihydroxytropane
Role
alias
Source
itcmdb_public
Preferred
No
Name
526-13-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
526-13-6
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dihydroxy-3-tigloyloxytropane
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Dihydroxy-3-tigloyloxytropane
Role
alias
Source
HERB_v2
Preferred
No
Name
JN0S84O367
Role
alias
Source
itcmdb_public
Preferred
No
Name
JN0S84O367
Role
alias
Source
HERB_v2
Preferred
No
Name
Meteloidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Meteloidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Teloidine, 3-tiglate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Teloidine, 3-tiglate
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-JN0S84O367
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-JN0S84O367
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,5S,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,5S,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
meteloidine
Role
alias
Source
TCMBank
Preferred
No
Name
毛曼陀罗根;毛曼陀罗子;香曼陀罗;毛曼陀罗叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO MAN TUO LUO GEN;MAO MAN TUO LUO ZI;XIANG MAN TUO LUO;MAO MAN TUO LUO YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hairy Datura Root;Hairy Datura Seed ;Fragrant Datura*;Hairy Datura Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1alphaH,5alphaH-Tropane-3alpha,6beta,7beta-triol, 3-(2-methylcrotonate), (E)-3-Tigloyloxy-6,7-dihydroxytropane526-13-66,7-Dihydroxy-3-tigloyloxytropaneJN0S84O367MeteloidinTeloidine, 3-tiglateUNII-JN0S84O367[(1R,5S,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate毛曼陀罗根;毛曼陀罗子;香曼陀罗;毛曼陀罗叶MAO MAN TUO LUO GEN;MAO MAN TUO LUO ZI;XIANG MAN TUO LUO;MAO MAN TUO LUO YEHairy Datura Root;Hairy Datura Seed ;Fragrant Datura*;Hairy Datura Leaf
Cross References
Trusted external identifiers retained for this final record.
Cas
526-13-6
Herb
HBIN034822
Tcmid
13812
Tcmsp
MOL011523
Sym Map
SMIT12406
Pub Chem
1231278052818646125150
Tcmbank
TCMBANKIN023586TCMBANKIN052679
Etcm Ingredient
Meteloidine
Itcmdb Generated
ITX-INGREDIENT-A7C68A8EA9E3ITX-INGREDIENT-71BB05EE725F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.23909
Jx
1.93161
Jy
2.0445
Bic
0.73744
Cic
0.93082
Phi
3.86685
Sic
0.77677
Log D
-1.021
Sc 0
18
Sc 1
19
Sc 2
28
Type
Other ingredients
Alog P
0.532
Chi 0
13.4472
Chi 1
8.45159
Chi 2
7.841
In Ch I
InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-8-5-9-11(15)12(16)10(6-8)14(9)3/h4,8-12,15-16H,5-6H2,1-3H3/b7-4+/t8?,9-,10+,11-,12+
Mol Wt
255.314
Pmi X
62.5814
Cas Id
526-13-6
Energy
162.87
Sc 3 C
8
Sc 3 P
38
Smiles
CC=C(C)C(=O)OC1CC2C(C(C(C1)N2C)O)O
Zagreb
94
Chi 3 C
1.52504
Chi 3 P
7.0622
Chi V 0
11.0365
Chi V 1
6.37297
Chi V 2
5.25175
Kappa 1
14.41
Kappa 2
5.55102
Kappa 3
2.65927
Mol Log P
0.0626000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
66.838
Chi 3 Ch
0
Dipole X
2.71003
Dipole Y
3.38638
Dipole Z
-1.10708
Iac Mean
1.4817
In Ch Ikey
YZFJTFVPCWEPND-LTDHHRLMSA-N
Is Chiral
0
Ob Score
21.58821.58837721.58837732
Suppress
0
Tcm Name
毛曼陀罗根;毛曼陀罗子;香曼陀罗;毛曼陀罗叶
Admet Bbb
-1.116
Chi V 3 C
0.83587
Chi V 3 P
4.22206
Es Sum D O
11.691
Es Sum T N
0
E Adj Equ
224.729
E Adj Mag
325.212
Hba Count
2
Hbd Count
2
Iac Total
57.7863
Jurs Rasa
0.6828
Jurs Rncg
0.2125
Jurs Rncs
9.5176
Jurs Rpcg
0.44229
Jurs Rpcs
3.52524
Jurs Rpsa
0.31719
Jurs Sasa
445.342
Jurs Tasa
304.081
Jurs Tpsa
141.26
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
63.3944
Shadow Xz
55.7156
Shadow Yz
30.0489
Shadow Nu
2.16495
Tcm Name2
MAO MAN TUO LUO GEN;MAO MAN TUO LUO ZI;XIANG MAN TUO LUO;MAO MAN TUO LUO YE
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/5339.mol2
Reference
6, 660, 5507, 5509
Chi V 3 Ch
0
Dipole Mag
4.47632
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
19.804
Es Sum Ss O
5.413
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6763
Kappa 2 Am
5.08932
Kappa 3 Am
2.38837
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.717
Es Sum Dss C
0.275
Es Sum S Ch3
5.404
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.988
Jurs Dpsa 1
-309.121
Jurs Dpsa 3
61.249
Jurs Fnsa 1
0.84706
Jurs Fnsa 2
-1.54939
Jurs Fnsa 3
-0.12376
Jurs Fpsa 1
0.15293
Jurs Fpsa 2
0.09965
Jurs Fpsa 3
0.01377
Jurs Pnsa 1
377.231
Jurs Pnsa 2
-690.007
Jurs Pnsa 3
-55.1123
Jurs Ppsa 1
68.1104
Jurs Ppsa 3
6.13677
Jurs Wnsa 1
167.997
Jurs Wnsa 2
-307.289
Jurs Wnsa 3
-24.5438
Jurs Wpsa 1
30.3324
Jurs Wpsa 3
2.73296
Num Pi Bonds
0
Tcm Name En
Hairy Datura Root;Hairy Datura Seed ;Fragrant Datura*;Hairy Datura Leaf
Admet Psa 2 D
71.214
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.154
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.951
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
0.532
Admet Ext Ppb
-6.43175
Drug Likeness
0.539
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
3
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 Hacceptors
5
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
9
Organic Count
18
Rad Of Gyration
2.39999
Shadow Xyfrac
0.69312
Shadow Xzfrac
0.55438
Shadow Yzfrac
0.6473
Strain Energy
127.81
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
255.147
Molecular Sasa
428.863
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.0716
Shadow Ylength
6.49971
Shadow Zlength
7.14207
Admet Bbb Level
3
Isomeric Smiles
C/C=C(\C)/C(=O)OC1C[C@@H]2[C@H]([C@H]([C@H](C1)N2C)O)O
Molecular Savol
369.805
Molecule Weight
255.35
Num Atom Classes
18
Num Bridge Bonds
9
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.40146
Admet Solubility
-1.208
Canonical Smiles
CC=C(C)C(=O)OC1CC2C(C(C(C1)N2C)O)O
Herb Alias Names
526-13-6MeteloidinUNII-JN0S84O367JN0S84O3671alphaH,5alphaH-Tropane-3alpha,6beta,7beta-triol, 3-(2-methylcrotonate), (E)-3-Tigloyloxy-6,7-dihydroxytropaneTeloidine, 3-tiglate[(1R,5S,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate6,7-Dihydroxy-3-tigloyloxytropane
Minimized Energy
35.06
Molecular Weight
255.150
Molecular Volume
218.14
Molecular Weight
255.31
Num Macro Chains
0
Molecular Formula
C13H21NO4
Molecular Formula
C13H21NO4
Molecular Formula
C13H21NO4
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
115.649
Num Bridge Head Atoms
2
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-0.906
Admet Ext Hepatotoxic
-5.9968
Admet Unknown Alog P98
0
Molecular Surface Area
272.25
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
70
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.269
Admet Ext Ppb Applicability#Md
12.6117
Fda Maximum Daily Dose (Fdamdd)
0.213
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.8749
Admet Ext Ppb Applicability#Mdpvalue
0.019363
Molecular Fractional Polar Surface Area
0.257
Admet Ext Hepatotoxic Applicability#Md
10.2069
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000409
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.056342
Quantitative Estimate Of Drug Likeness（Qed）
0.539