ITCMDBv1
IngredientID 21153

Heliotrine

C16H27NO5

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Herb: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21153
Core Entity Id
26698
Source Entity Count
1
Preferred Name
Heliotrine
Name En
Pubchem Id
906426
Smiles Canonical
CO[C@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)C(C)C
Molecular Formula
C16H27NO5
Molecular Weight
313.3940
Inchikey
LMFKRLGHEKVMNT-UJDVCPFMSA-N
Inchi
InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+/m1/s1
Isomeric Smiles
C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)OC
Cas Id
Ob Score
Mol Logp
0.3268
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
6
Drug Likeness
0.5430
Polar Surface Area
79.2300
Molecular Volume
271.3100
Alogp
0.6050

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Helieotrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Helieotrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Helieotrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Helieotrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Heliotrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Heliotrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Heliotrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
欧洲天芥菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
盐天芥菜;阿古济天芥菜;奥尔加天芥菜;斑草;药用倒提壶;欧洲天芥菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
OU ZHOU TIAN JIE CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YAN TIAN JIE CAI;A GU JI TIAN JIE CAI;DUO ZHI TIAN JIE CAI;AO ER JIA TIAN JIE CAI;DA WEI YAO;AI SHI TIAN JIE CAI ;YAO YONG DAO TI HU;OU ZHOU TIAN JIE CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Curassow HeIiotrope*;Arguzioid HeIiotrope*;Ramose Heliotrope*;Olga Heliotrope* ;Indian Heliotrope;EichwaId HeIiotrope*;HeIiotrope
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Heliotrope
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Heliotrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Heliotrine
Role
alias
Source
HERB_v2
Preferred
No
Name
303-33-3
Role
alias
Source
HERB_v2
Preferred
No
Name
303-33-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
7S-Heliotrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
7S-Heliotrine
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-51769
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-51769
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-, [(1S,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl ester, (2S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-, [(1S,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl ester, (2S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 9196
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 9196
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5643
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5643
Role
alias
Source
HERB_v2
Preferred
No
Name
Heliotron
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heliotron
Role
alias
Source
HERB_v2
Preferred
No
Name
ZYB88Y4FUZ
Role
alias
Source
HERB_v2
Preferred
No
Name
ZYB88Y4FUZ
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Helieotrine欧洲天芥菜盐天芥菜;阿古济天芥菜;奥尔加天芥菜;斑草;药用倒提壶;欧洲天芥菜OU ZHOU TIAN JIE CAIYAN TIAN JIE CAI;A GU JI TIAN JIE CAI;DUO ZHI TIAN JIE CAI;AO ER JIA TIAN JIE CAI;DA WEI YAO;AI SHI TIAN JIE CAI ;YAO YONG DAO TI HU;OU ZHOU TIAN JIE CAICurassow HeIiotrope*;Arguzioid HeIiotrope*;Ramose Heliotrope*;Olga Heliotrope* ;Indian Heliotrope;EichwaId HeIiotrope*;HeIiotropeHeliotrope(+)-Heliotrine303-33-37S-HeliotrineAI3-51769Butanoic acid, 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-, [(1S,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl ester, (2S)-CCRIS 9196CHEBI:5643HeliotronZYB88Y4FUZ

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028950HBIN028967
Npass
NPC139004NPC64168
Tcmid
310729319
Tcm Id
16065161181824022743227443809
Pub Chem
906426
Tcmbank
TCMBANKIN038019TCMBANKIN056062TCMBANKIN059141
Etcm Ingredient
Helieotrine
Itcmdb Generated
ITX-INGREDIENT-2F151616F59AITX-INGREDIENT-3DF4837FDB54ITX-INGREDIENT-4DC663BF4DED

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.91397
Jx
1.90551
Jy
2.02775
Bic
0.84282
Cic
0.54545
Phi
5.39804
Sic
0.87768
Log D
0.485
Sc 0
22
Sc 1
23
Sc 2
34
Alog P
0.605
Chi 0
16.4912
Chi 1
10.3176
Chi 2
9.53791
In Ch I
InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+/m1/s1
Mol Wt
313.394
Pmi X
124.253
Energy
57.06
Sc 3 C
11
Sc 3 P
47
Smiles
C1([H])([H])[C@]([H])(O[H])[C@@]([H])(C(C([H])([H])OC([C@](C([H])(C([H])([H])[H])C([H])([H])[H])([C@@]([H])(C([H])([H])[H])OC([H])([H])[H])O[H])=O)=C([H])C2([H])[H])N2C1([H])[H]CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1C(CC2)O)O
Zagreb
114
Chi 3 C
1.97329
Chi 3 P
8.5973
Chi V 0
13.7816
Chi V 1
7.85346
Chi V 2
6.50894
Kappa 1
18.3403
Kappa 2
7.26643
Kappa 3
3.44047
Mol Log P
0.3268000000000005
Sc 3 Ch
0
Alog P Mr
82.692
Chi 3 Ch
0
Dipole X
-2.16711
Dipole Y
2.42333
Dipole Z
1.33985
Iac Mean
1.45161
In Ch Ikey
LMFKRLGHEKVMNT-UJDVCPFMSA-N
Is Chiral
0
Tcm Name
欧洲天芥菜盐天芥菜;阿古济天芥菜;奥尔加天芥菜;斑草;药用倒提壶;欧洲天芥菜
Admet Bbb
-1.235
Chi V 3 C
1.16205
Chi V 3 P
4.98827
Es Sum D O
12.381
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
3
Hbd Count
1
Iac Total
71.1292
Jurs Rasa
0.81242
Jurs Rncg
0.17193
Jurs Rncs
3.5002
Jurs Rpcg
0.35459
Jurs Rpcs
1.45594
Jurs Rpsa
0.18757
Jurs Sasa
485.18
Jurs Tasa
394.171
Jurs Tpsa
91.0094
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
85.7576
Shadow Xz
48.0628
Shadow Yz
32.5582
Shadow Nu
2.5863
Tcm Name2
OU ZHOU TIAN JIE CAIYAN TIAN JIE CAI;A GU JI TIAN JIE CAI;DUO ZHI TIAN JIE CAI;AO ER JIA TIAN JIE CAI;DA WEI YAO;AI SHI TIAN JIE CAI ;YAO YONG DAO TI HU;OU ZHOU TIAN JIE CAI
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/3754.mol2/TCM_database/2007_3d_all/09320.mol2
Reference
5, 6585658
Chi V 3 Ch
0
Dipole Mag
3.51626
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
20.677
Es Sum Ss O
10.499
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.5621
Kappa 2 Am
6.76212
Kappa 3 Am
3.14697
Num Hdonors
2
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
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
1.994
Es Sum Dss C
0.234
Es Sum S Ch3
6.623
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.166
Jurs Dpsa 1
-100.67
Jurs Dpsa 3
46.7624
Jurs Fnsa 1
0.60374
Jurs Fnsa 2
-1.37326
Jurs Fnsa 3
-0.08001
Jurs Fpsa 1
0.39625
Jurs Fpsa 2
0.33112
Jurs Fpsa 3
0.01637
Jurs Pnsa 1
292.925
Jurs Pnsa 2
-666.277
Jurs Pnsa 3
-38.8169
Jurs Ppsa 1
192.255
Jurs Ppsa 3
7.94553
Jurs Wnsa 1
142.122
Jurs Wnsa 2
-323.264
Jurs Wnsa 3
-18.8332
Jurs Wpsa 1
93.2782
Jurs Wpsa 3
3.85501
Num Pi Bonds
0
Tcm Name En
Curassow HeIiotrope*;Arguzioid HeIiotrope*;Ramose Heliotrope*;Olga Heliotrope* ;Indian Heliotrope;EichwaId HeIiotrope*;HeIiotrope Heliotrope
Admet Psa 2 D
80.144
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.475
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.458
Es Sum Sss Nh
0
Es Sum Ssss C
-1.679
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
0.605
Admet Ext Ppb
-6.19698
Drug Likeness
0.543
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
4
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
6
Num Fragments
1
Num Hydrogens
27
Num Ring Bonds
9
Organic Count
22
Rad Of Gyration
3.12897
Shadow Xyfrac
0.69404
Shadow Xzfrac
0.65646
Shadow Yzfrac
0.68148
Strain Energy
7.4
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
313.189
Molecular Sasa
507.954
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.7606
Shadow Ylength
8.97944
Shadow Zlength
5.32056
Admet Bbb Level
3
Isomeric Smiles
C[C@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O)OC
Molecular Savol
435.687
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.8838
Admet Solubility
-1.242
Canonical Smiles
CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1C(CC2)O)O
Herb Alias Names
HELIOTRINE303-33-37S-Heliotrine(+)-HeliotrineHeliotronCCRIS 9196ZYB88Y4FUZAI3-51769CHEBI:5643Butanoic acid, 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methyl-, [(1S,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl ester, (2S)-
Minimized Energy
49.66
Molecular Weight
313.190
Molecular Volume
271.31
Molecular Weight
313.389313.39 g/mol
Num Macro Chains
0
Molecular Formula
C16H27NO5
Molecular Formula
C16H27NO5
Molecular Formula
C16H27NO5
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
7
Molecular Polar Sasa
121.68
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.477
Admet Ext Hepatotoxic
4.79582
Admet Unknown Alog P98
0
Molecular Surface Area
346.43
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
6
Molecular Polar Surface Area
79.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.239
Admet Ext Ppb Applicability#Md
14.1333
Fda Maximum Daily Dose (Fdamdd)
0.373
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.0886
Admet Ext Ppb Applicability#Mdpvalue
5.6e-05
Molecular Fractional Polar Surface Area
0.228
Admet Ext Hepatotoxic Applicability#Md
10.6836
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.016138
Quantitative Estimate Of Drug Likeness（Qed）
0.543