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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21165
- Core Entity Id
- 26712
- Source Entity Count
- 1
- Preferred Name
- Heliotridine
- Name En
- Pubchem Id
- 442736
- Smiles Canonical
- C1CN2CC=C(C2C1O)CO
- Molecular Formula
- C8H13NO2
- Molecular Weight
- 155.1970
- Inchikey
- HJSJELVDQOXCHO-JGVFFNPUSA-N
- Inchi
- InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8+/m0/s1
- Isomeric Smiles
- C1CN2CC=C([C@@H]2[C@H]1O)CO
- Cas Id
- Ob Score
- Mol Logp
- -0.6461
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4950
- Polar Surface Area
- 43.7000
- Molecular Volume
- 129.6500
- Alogp
- -0.6390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Heliotridine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Heliotridine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Heliotridine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
heliotridine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-HELIOTRIDINE
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-HELIOTRIDINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
520-63-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
520-63-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS006279573
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS006279573
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 3491
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 3491
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 124684
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 124684
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-UP6A16MHFO
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-UP6A16MHFO
Role
alias
Source
itcmdb_public
Preferred
No
Name
UP6A16MHFO
Role
alias
Source
HERB_v2
Preferred
No
Name
UP6A16MHFO
Role
alias
Source
itcmdb_public
Preferred
No
Name
假东方千里光;紫草科
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Heliotropium sp;JIA DONG FANG QIAN LI GUANG;Crotalaria sp.
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pseud-oriental Groundsel*;Pseud-oriental Groundsel*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-HELIOTRIDINE(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol520-63-8AKOS006279573HSDB 3491NSC 124684UNII-UP6A16MHFOUP6A16MHFO假东方千里光;紫草科Heliotropium sp;JIA DONG FANG QIAN LI GUANG;Crotalaria sp.Pseud-oriental Groundsel*;Pseud-oriental Groundsel*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028964
Tcmid
9317
Pub Chem
442736
Tcmbank
TCMBANKIN033596TCMBANKIN051305
Etcm Ingredient
Heliotridine
Itcmdb Generated
ITX-INGREDIENT-AF7555EFC3B1ITX-INGREDIENT-33E7EA6E422E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.27761
Jx
2.07737
Jy
2.17234
Bic
0.88573
Cic
0.18181
Phi
1.71236
Sic
0.94744
Log D
-1.871
Sc 0
11
Sc 1
12
Sc 2
17
Alog P
-0.639
Chi 0
7.84493
Chi 1
5.32569
Chi 2
4.63774
In Ch I
InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8+/m0/s1
Mol Wt
155.1969999999999
Pmi X
40.7495
Energy
43.98
Sc 3 C
4
Sc 3 P
24
Smiles
C1CN2CC=C(C2C1O)CO
Zagreb
58
Chi 3 C
0.68014
Chi 3 P
4.17115
Chi V 0
6.40211
Chi V 1
4.04581
Chi V 2
3.23294
Kappa 1
7.63888
Kappa 2
2.80276
Kappa 3
1.11111
Mol Log P
-0.6460999999999999
Sc 3 Ch
0
Alog P Mr
42.923
Chi 3 Ch
0
Dipole X
0.85034
Dipole Y
-0.56025
Dipole Z
-0.18612
Iac Mean
1.49722
In Ch Ikey
HJSJELVDQOXCHO-JGVFFNPUSA-N
Is Chiral
0
Tcm Name
假东方千里光;紫草科
Admet Bbb
-1.063
Chi V 3 C
0.42689
Chi V 3 P
2.62039
Es Sum D O
0
Es Sum T N
0
E Adj Equ
113.546
E Adj Mag
172.974
Hba Count
0
Hbd Count
2
Iac Total
35.9334
Jurs Rasa
0.67283
Jurs Rncg
0.33194
Jurs Rncs
16.2893
Jurs Rpcg
0.3409
Jurs Rpcs
4.2816
Jurs Rpsa
0.32716
Jurs Sasa
299.019
Jurs Tasa
201.191
Jurs Tpsa
97.8279
Num Atoms
11
Num Bonds
12
Num Rings
2
Shadow Xy
44.3339
Shadow Xz
26.5813
Shadow Yz
22.7902
Shadow Nu
2.26208
Tcm Name2
Heliotropium sp;JIA DONG FANG QIAN LI GUANG;Crotalaria sp.
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/3752.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.03518
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
18.432
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.27884
Kappa 2 Am
2.58778
Kappa 3 Am
1.00121
Num Hdonors
2
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
2.02
Es Sum Dss C
0.995
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.204
Jurs Dpsa 1
-39.1371
Jurs Dpsa 3
44.4871
Jurs Fnsa 1
0.56544
Jurs Fnsa 2
-0.66758
Jurs Fnsa 3
-0.13482
Jurs Fpsa 1
0.43455
Jurs Fpsa 2
0.09521
Jurs Fpsa 3
0.01396
Jurs Pnsa 1
169.078
Jurs Pnsa 2
-199.618
Jurs Pnsa 3
-40.3121
Jurs Ppsa 1
129.941
Jurs Ppsa 3
4.17503
Jurs Wnsa 1
50.5576
Jurs Wnsa 2
-59.6897
Jurs Wnsa 3
-12.0541
Jurs Wpsa 1
38.8549
Jurs Wpsa 3
1.24841
Num Pi Bonds
0
Tcm Name En
Pseud-oriental Groundsel*;Pseud-oriental Groundsel*
Admet Psa 2 D
44.983
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.809
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.129
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
-0.639
Admet Ext Ppb
-6.36773
Drug Likeness
0.495
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
1
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 Hacceptors
3
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
9
Organic Count
11
Rad Of Gyration
1.65501
Shadow Xyfrac
0.6163
Shadow Xzfrac
0.71739
Shadow Yzfrac
0.71666
Strain Energy
2.58
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
155.095
Molecular Sasa
316.757
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.15512
Shadow Ylength
7.85734
Shadow Zlength
4.0472
Admet Bbb Level
3
Isomeric Smiles
C1CN2CC=C([C@@H]2[C@H]1O)CO
Molecular Savol
274.241
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.23181
Admet Solubility
0.479
Canonical Smiles
C1CN2CC=C(C2C1O)CO
Herb Alias Names
520-63-8UNII-UP6A16MHFOUP6A16MHFOHSDB 3491(+)-HELIOTRIDINENSC 124684HELIOTRIDINE, (+)-(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-olAKOS006279573
Minimized Energy
41.4
Molecular Weight
155.090
Molecular Volume
129.65
Molecular Weight
155.19 g/mol
Num Macro Chains
0
Molecular Formula
C8H13NO2
Molecular Formula
C8H13NO2
Molecular Formula
C8H13NO2
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
82.7796
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
0.591
Admet Ext Hepatotoxic
0.916468
Admet Unknown Alog P98
0
Molecular Surface Area
160.3
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
43.7
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.261
Admet Ext Ppb Applicability#Md
12.0154
Fda Maximum Daily Dose (Fdamdd)
0.727
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.122
Admet Ext Ppb Applicability#Mdpvalue
0.091489
Molecular Fractional Polar Surface Area
0.272
Admet Ext Hepatotoxic Applicability#Md
8.76025
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000228
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.57898
Quantitative Estimate Of Drug Likeness（Qed）
0.495