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Herb: 7Ingredient: 1Links: 7
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30687
- Core Entity Id
- 37290
- Source Entity Count
- 1
- Preferred Name
- (-)-pronuciferine
- Name En
- Pubchem Id
- 793841
- Smiles Canonical
- CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C=C4)OC)OC
- Molecular Formula
- C19H21NO3
- Molecular Weight
- 311.3810
- Inchikey
- WUYQEGNOQLRQAQ-AWEZNQCLSA-N
- Inchi
- InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C(C3=C2[C@@H]1CC34C=CC(=O)C=C4)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.5694
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8410
- Polar Surface Area
- 38.7600
- Molecular Volume
- 258.9600
- Alogp
- 2.4900
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-pronuciferine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-pronuciferine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pronuciferine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pronuciferine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pronuciferine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
线叶巴豆;莲子心;莲子;光叶地不容;荷叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAN YE BA DOU;LIAN ZI XIN;LIAN ZI;GUANG YE DI BU RONG;HE YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Linear Croton*;Hindu Lotus Plumule;Hindu Lotus Seed ;GIabrous Stephania* ;Hindu Lotus Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
16654-37-8
Role
alias
Source
HERB_v2
Preferred
No
Name
16654-37-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
6aalpha-Pronuciferine
Role
alias
Source
HERB_v2
Preferred
No
Name
6aalpha-Pronuciferine
Role
alias
Source
itcmdb_public
Preferred
No
Name
CROTSPARINE, N,O-DIMETHYL-
Role
alias
Source
HERB_v2
Preferred
No
Name
CROTSPARINE, N,O-DIMETHYL-
Role
alias
Source
itcmdb_public
Preferred
No
Name
N,O-Dimethylcrotsparine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N,O-Dimethylcrotsparine
Role
alias
Source
HERB_v2
Preferred
No
Name
Pronuciferine, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pronuciferine, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
RPT0IU7P8P
Role
alias
Source
HERB_v2
Preferred
No
Name
RPT0IU7P8P
Role
alias
Source
itcmdb_public
Preferred
No
Name
SPIRO(2,5-CYCLOHEXADIENE-1,7'(1'H)-CYCLOPENT(IJ)ISOQUINOLIN)-4-ONE, 2',3',8',8'A-TETRAHYDRO-5',6'-DIMETHOXY-1'-METHYL-, (8'AS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SPIRO(2,5-CYCLOHEXADIENE-1,7'(1'H)-CYCLOPENT(IJ)ISOQUINOLIN)-4-ONE, 2',3',8',8'A-TETRAHYDRO-5',6'-DIMETHOXY-1'-METHYL-, (8'AS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
SPIRO(2,5-CYCLOHEXADIENE-1,7'(1'H)-CYCLOPENT(IJ)ISOQUINOLIN)-4-ONE, 2',3',8',8'A-TETRAHYDRO-5',6'-DIMETHOXY-1'-METHYL-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
SPIRO(2,5-CYCLOHEXADIENE-1,7'(1'H)-CYCLOPENT(IJ)ISOQUINOLIN)-4-ONE, 2',3',8',8'A-TETRAHYDRO-5',6'-DIMETHOXY-1'-METHYL-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-RPT0IU7P8P
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-RPT0IU7P8P
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Pronuciferine线叶巴豆;莲子心;莲子;光叶地不容;荷叶XIAN YE BA DOU;LIAN ZI XIN;LIAN ZI;GUANG YE DI BU RONG;HE YELinear Croton*;Hindu Lotus Plumule;Hindu Lotus Seed ;GIabrous Stephania* ;Hindu Lotus Leaf16654-37-86aalpha-PronuciferineCROTSPARINE, N,O-DIMETHYL-N,O-DimethylcrotsparinePronuciferine, (-)-RPT0IU7P8PSPIRO(2,5-CYCLOHEXADIENE-1,7'(1'H)-CYCLOPENT(IJ)ISOQUINOLIN)-4-ONE, 2',3',8',8'A-TETRAHYDRO-5',6'-DIMETHOXY-1'-METHYL-, (8'AS)-SPIRO(2,5-CYCLOHEXADIENE-1,7'(1'H)-CYCLOPENT(IJ)ISOQUINOLIN)-4-ONE, 2',3',8',8'A-TETRAHYDRO-5',6'-DIMETHOXY-1'-METHYL-, (S)-UNII-RPT0IU7P8P
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040818
Npass
NPC218652
Tcmid
1789533625
Sym Map
SMIT17320
Pub Chem
793841
Tcmbank
TCMBANKIN008229TCMBANKIN052605
Etcm Ingredient
Pronuciferine
Itcmdb Generated
ITX-INGREDIENT-85BE6D0B91A0ITX-INGREDIENT-9B00F410F75A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.91486
Jx
1.9689
Jy
2.0393
Bic
0.78297
Cic
0.60869
Phi
3.30431
Sic
0.86543
Log D
1.835
Sc 0
23
Sc 1
26
Sc 2
40
Type
Other ingredients
Alog P
2.49
Chi 0
16.1899
Chi 1
11.0925
Chi 2
10.3069
In Ch I
InChI=1S/C19H21NO3/c1-20-9-6-12-10-15(22-2)18(23-3)17-16(12)14(20)11-19(17)7-4-13(21)5-8-19/h4-5,7-8,10,14H,6,9,11H2,1-3H3/t14-/m0/s1
Mol Wt
311.3810000000001
Pmi X
229.451
Energy
44.08
Sc 3 C
12
Sc 3 P
60
Smiles
CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C=C4)OC)OCc1(OC([H])([H])[H])c([H])c2c([C@@]([H])(C([H])([H])C34C([H])=C([H])C(=O)C([H])=C3[H])N(C([H])([H])[H])C([H])([H])C2([H])[H])c4c1OC([H])([H])[H]
Zagreb
132
Chi 3 C
1.947
Chi 3 P
9.46453
Chi V 0
13.7574
Chi V 1
8.00325
Chi V 2
6.6198
Kappa 1
16.4674
Kappa 2
6.06374
Kappa 3
2.44444
Mol Log P
2.569400000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
92.419
Chi 3 Ch
0
Dipole X
0.24337
Dipole Y
1.90362
Dipole Z
0.42314
Iac Mean
1.4207
In Ch Ikey
WUYQEGNOQLRQAQ-AWEZNQCLSA-N
Is Chiral
0
Suppress
0
Tcm Name
线叶巴豆;莲子心;莲子;光叶地不容;荷叶
Admet Bbb
0.006
Chi V 3 C
1.09389
Chi V 3 P
5.48122
Es Sum D O
11.647
Es Sum T N
0
E Adj Equ
354.616
E Adj Mag
505.754
Hba Count
3
Hbd Count
0
Iac Total
62.5108
Jurs Rasa
0.8556
Jurs Rncg
0.21975
Jurs Rncs
2.21327
Jurs Rpcg
0.31874
Jurs Rpcs
2.00159
Jurs Rpsa
0.14439
Jurs Sasa
478.759
Jurs Tasa
409.628
Jurs Tpsa
69.1305
Num Atoms
23
Num Bonds
26
Num Rings
4
Shadow Xy
79.9419
Shadow Xz
46.1387
Shadow Yz
44.2078
Shadow Nu
1.95964
Tcm Name2
XIAN YE BA DOU;LIAN ZI XIN;LIAN ZI;GUANG YE DI BU RONG;HE YE
V Adj Equ
245.233
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/7040.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
1.96521
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
0
Es Sum Ss O
11.335
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.8179
Kappa 2 Am
5.12889
Kappa 3 Am
1.98773
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
2.123
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.458
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
7.447
Es Sum Dss C
0.047
Es Sum S Ch3
5.546
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.407
Jurs Dpsa 1
-125.165
Jurs Dpsa 3
34.3149
Jurs Fnsa 1
0.63071
Jurs Fnsa 2
-0.99475
Jurs Fnsa 3
-0.05519
Jurs Fpsa 1
0.36928
Jurs Fpsa 2
0.20576
Jurs Fpsa 3
0.01648
Jurs Pnsa 1
301.962
Jurs Pnsa 2
-476.242
Jurs Pnsa 3
-26.4212
Jurs Ppsa 1
176.797
Jurs Ppsa 3
7.8937
Jurs Wnsa 1
144.567
Jurs Wnsa 2
-228.005
Jurs Wnsa 3
-12.6494
Jurs Wpsa 1
84.6432
Jurs Wpsa 3
3.77918
Num Pi Bonds
0
Tcm Name En
Linear Croton*;Hindu Lotus Plumule;Hindu Lotus Seed ;GIabrous Stephania* ;Hindu Lotus Leaf
Admet Psa 2 D
38.513
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
0
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.988
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.357
Es Sum Sss Nh
0
Es Sum Ssss C
-0.277
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
2.49
Admet Ext Ppb
-7.08123
Drug Likeness
0.841
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
1
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
4
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
20
Organic Count
23
Rad Of Gyration
2.69869
Shadow Xyfrac
0.58764
Shadow Xzfrac
0.64086
Shadow Yzfrac
0.63681
Strain Energy
22.03
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
311.152
Molecular Sasa
502.587
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.8779
Shadow Ylength
11.453
Shadow Zlength
6.06125
Admet Bbb Level
1
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2[C@@H]1CC34C=CC(=O)C=C4)OC)OC
Molecular Savol
440.882
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.32519
Admet Solubility
-4.368
Canonical Smiles
CN1CCC2=CC(=C(C3=C2C1CC34C=CC(=O)C=C4)OC)OC
Herb Alias Names
Pronuciferine, (-)-N,O-Dimethylcrotsparine6aalpha-PronuciferineUNII-RPT0IU7P8PRPT0IU7P8P16654-37-8CROTSPARINE, N,O-DIMETHYL-SPIRO(2,5-CYCLOHEXADIENE-1,7'(1'H)-CYCLOPENT(IJ)ISOQUINOLIN)-4-ONE, 2',3',8',8'A-TETRAHYDRO-5',6'-DIMETHOXY-1'-METHYL-, (8'AS)-SPIRO(2,5-CYCLOHEXADIENE-1,7'(1'H)-CYCLOPENT(IJ)ISOQUINOLIN)-4-ONE, 2',3',8',8'A-TETRAHYDRO-5',6'-DIMETHOXY-1'-METHYL-, (S)-
Minimized Energy
22.05
Molecular Weight
311.150
Molecular Volume
258.96
Molecular Weight
311.375311.4 g/mol
Num Macro Chains
0
Molecular Formula
C19H21NO3
Molecular Formula
C19H21NO3
Molecular Formula
C19H21NO3
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
50.6771
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.144
Admet Ext Hepatotoxic
-3.65853
Admet Unknown Alog P98
0
Molecular Surface Area
321.82
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
38.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.1
Admet Ext Ppb Applicability#Md
11.5073
Fda Maximum Daily Dose (Fdamdd)
0.938
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.1848
Admet Ext Ppb Applicability#Mdpvalue
0.245249
Molecular Fractional Polar Surface Area
0.12
Admet Ext Hepatotoxic Applicability#Md
10.2412
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000017
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.051898
Quantitative Estimate Of Drug Likeness（Qed）
0.841