ITCMDBv1
IngredientID 41122

Rivularine

C13H19NO3

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Herb: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
41122
Core Entity Id
84133
Source Entity Count
1
Preferred Name
Rivularine
Name En
Pubchem Id
5281721
Smiles Canonical
CC=C(C)C(=O)OC1CCN2C1C(=CC2)CO
Molecular Formula
C13H19NO3
Molecular Weight
237.2990
Inchikey
TYGYPIIOOQNWBU-YKSZOPSQSA-N
Inchi
InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3+/t11-,12?/m1/s1
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO
Cas Id
Ob Score
Mol Logp
0.8710
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
3
Drug Likeness
0.4490
Polar Surface Area
49.7700
Molecular Volume
209.2200
Alogp
1.2040

Names

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

Name
7-angeloylheliotridine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-angeloylheliotridine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-angeloylheliotridine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
O7-Angeloylretronecine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
O7-Angeloylretronecine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
O7-Angeloylretronecine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
O7-angeloylretronecine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
O7-angeloylretronecine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rivularine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rivularine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rivularine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rivularine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
新藏假紫草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
溪千里光;洗钱理光
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI QIAN LI GUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIN ZANG JIA ZI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rivulet Groundsel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sinkiang-Tibet Arnebia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7-Angeloylheliotridine
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Angeloylheliotridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Angelylheliotridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Angelylheliotridine
Role
alias
Source
HERB_v2
Preferred
No
Name
7-O-Angelylheliotridine
Role
alias
Source
HERB_v2
Preferred
No
Name
7-O-Angelylheliotridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-O-angeloylheliotridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-O-angeloylheliotridine
Role
alias
Source
HERB_v2
Preferred
No
Name
723-78-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
723-78-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229186
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229186
Role
alias
Source
HERB_v2
Preferred
No
Name
O-7-Angelylheliotridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-7-Angelylheliotridine
Role
alias
Source
HERB_v2
Preferred
No
Name
Rivularine
Role
alias
Source
HERB_v2
Preferred
No
Name
Rivularine
Role
alias
Source
itcmdb_public
Preferred
No
Name
T3991J0FHU
Role
alias
Source
itcmdb_public
Preferred
No
Name
T3991J0FHU
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-T3991J0FHU
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-T3991J0FHU
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
o7-angeloylretronecine
Role
alias
Source
TCMBank
Preferred
No
Name
rivularine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

7-angeloylheliotridineO7-Angeloylretronecine新藏假紫草溪千里光;洗钱理光XI QIAN LI GUANGXIN ZANG JIA ZI CAORivulet GroundselSinkiang-Tibet Arnebia7-Angelylheliotridine7-O-Angelylheliotridine7-O-angeloylheliotridine723-78-4CHEBI:229186O-7-AngelylheliotridineT3991J0FHUUNII-T3991J0FHU[(1R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN013052HBIN037618HBIN042336
Npass
NPC44015
Tcmid
12331883937194
Sym Map
SMIT14305
Pub Chem
5281721531882164326716433221
Tcmbank
TCMBANKIN003467TCMBANKIN028649TCMBANKIN048462TCMBANKIN051488TCMBANKIN059397
Etcm Ingredient
O7-AngeloylretronecineRivularine
Itcmdb Generated
ITX-INGREDIENT-074E33AD3019ITX-INGREDIENT-627AE6B17C19ITX-INGREDIENT-774B6679E0DFITX-INGREDIENT-86F96124BED2ITX-INGREDIENT-F86D1AC0C0A5

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.33717
Jx
1.91943
Jy
2.02381
Bic
0.77214
Cic
0.75028
Phi
3.96564
Sic
0.81644
Log D
-0.291
Sc 0
17
Sc 1
18
Sc 2
25
Type
Other ingredients
Alog P
1.204
Chi 0
12.4138
Chi 1
8.16823
Chi 2
7.01905
In Ch I
InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3+/t11-,12?/m1/s1InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3-/t11-,12+/m0/s1
Mol Wt
237.2989999999999
Pmi X
96.91
Energy
45.95
Sc 3 C
6
Sc 3 P
34
Smiles
CC=C(C)C(=O)OC1CCN2C1C(=CC2)CO[C@]12([H])N(C([H])([H])C([H])([H])[C@@]1(OC(=O)\C(\C([H])([H])[H])=C(/C([H])([H])[H])[H])[H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])O[H]
Zagreb
86
Chi 3 C
1.08251
Chi 3 P
6.26375
Chi V 0
10.5559
Chi V 1
6.35827
Chi V 2
4.96201
Kappa 1
13.4321
Kappa 2
5.76
Kappa 3
2.7128
Mol Log P
0.871
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
66.189
Chi 3 Ch
0
Dipole X
0.44935
Dipole Y
-4.69095
Dipole Z
-0.48026
Iac Mean
1.42952
In Ch Ikey
TYGYPIIOOQNWBU-YKSZOPSQSA-NTYGYPIIOOQNWBU-ZVRIXJHSSA-N
Is Chiral
0
Suppress
0
Tcm Name
新藏假紫草溪千里光;洗钱理光
Admet Bbb
-0.579
Chi V 3 C
0.66406
Chi V 3 P
4.02138
Es Sum D O
11.742
Es Sum T N
0
E Adj Equ
201.058
E Adj Mag
282.193
Hba Count
2
Hbd Count
1
Iac Total
54.322
Jurs Rasa
0.78523
Jurs Rncg
0.26993
Jurs Rncs
13.8249
Jurs Rpcg
0.59857
Jurs Rpcs
4.04798
Jurs Rpsa
0.21476
Jurs Sasa
424.159
Jurs Tasa
333.065
Jurs Tpsa
91.0947
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
68.2892
Shadow Xz
41.7124
Shadow Yz
30.5577
Shadow Nu
2.57146
Tcm Name2
XI QIAN LI GUANGXIN ZANG JIA ZI CAO
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/7360.mol2/TCM_database/2007_3d_all/01233.mol2
Reference
2193658
Chi V 3 Ch
0
Dipole Mag
4.73682
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
9.341
Es Sum Ss O
5.55
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7393
Kappa 2 Am
5.29196
Kappa 3 Am
2.43685
Num Hdonors
1
Num Chains
4
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
1.771
Es Sum Dss C
0.435
Es Sum S Ch3
3.607
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.337
Jurs Dpsa 1
-225.142
Jurs Dpsa 3
41.743
Jurs Fnsa 1
0.76539
Jurs Fnsa 2
-1.12286
Jurs Fnsa 3
-0.08865
Jurs Fpsa 1
0.2346
Jurs Fpsa 2
0.11297
Jurs Fpsa 3
0.00976
Jurs Pnsa 1
324.651
Jurs Pnsa 2
-476.271
Jurs Pnsa 3
-37.6008
Jurs Ppsa 1
99.5088
Jurs Ppsa 3
4.14222
Jurs Wnsa 1
137.704
Jurs Wnsa 2
-202.015
Jurs Wnsa 3
-15.9487
Jurs Wpsa 1
42.2076
Jurs Wpsa 3
1.75696
Num Pi Bonds
0
Tcm Name En
Rivulet GroundselSinkiang-Tibet Arnebia
Admet Psa 2 D
50.398
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.097
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.45
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
1.204
Admet Ext Ppb
-1.98779
Drug Likeness
0.449
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
2
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
4
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
9
Organic Count
17
Rad Of Gyration
2.31799
Shadow Xyfrac
0.62188
Shadow Xzfrac
0.72267
Shadow Yzfrac
0.71557
Strain Energy
4.44
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
239.152
Molecular Sasa
433.328
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1829
Shadow Ylength
9.01349
Shadow Zlength
4.73772
Admet Bbb Level
3
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC/C=C(\C)/C(=O)O[C@@H]1CCN2C1C(=CC2)CO
Molecular Savol
372.999
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.212956
Admet Solubility
-1.849
Canonical Smiles
CC=C(C)C(=O)OC1CCN2C1C(=CC2)CO
Herb Alias Names
Rivularine723-78-4O-7-Angelylheliotridine7-Angelylheliotridine7-O-Angelylheliotridine[(1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (Z)-2-methylbut-2-enoateT3991J0FHUUNII-T3991J0FHU7-O-angeloylheliotridine
Minimized Energy
41.51
Molecular Weight
237.140
Molecular Volume
209.22
Molecular Weight
237.29 g/mol239.311
Molecule Formula
C13H19NO3
Num Macro Chains
0
Molecular Formula
C13H19NO3
Molecular Formula
C13H19NO3C13H21NO3
Molecular Formula
C13H19NO3
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
80.1479
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.172
Admet Ext Hepatotoxic
-5.00337
Admet Unknown Alog P98
0
Molecular Surface Area
260.18
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
49.77
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.184
Admet Ext Ppb Applicability#Md
12.7003
Fda Maximum Daily Dose (Fdamdd)
0.8540.875
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.1102
Admet Ext Ppb Applicability#Mdpvalue
0.014827
Molecular Fractional Polar Surface Area
0.191
Admet Ext Hepatotoxic Applicability#Md
9.23092
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.344758
Quantitative Estimate Of Drug Likeness（Qed）
0.449