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Herb: 6Ingredient: 1Target: 8Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29894
- Core Entity Id
- 36411
- Source Entity Count
- 1
- Preferred Name
- Picralinal
- Name En
- Pubchem Id
- 102004535
- Smiles Canonical
- CC=C1CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)(C=O)C(=O)OC
- Molecular Formula
- C21H22N2O4
- Molecular Weight
- 366.4170
- Inchikey
- RHBAENOZUZWALZ-GGZNVOGHSA-N
- Inchi
- InChI=1S/C21H22N2O4/c1-3-12-10-23-16-8-14(12)19(11-24,18(25)26-2)20-9-17(23)27-21(16,20)22-15-7-5-4-6-13(15)20/h3-7,11,14,16-17,22H,8-10H2,1-2H3/b12-3-/t14-,16-,17-,19-,20-,21-/m0/s1
- Isomeric Smiles
- C/C=C\1/CN2[C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(NC6=CC=CC=C64)O[C@H]2C5)(C=O)C(=O)OC
- Cas Id
- 20045-06-1
- Ob Score
- 58.0069
- Mol Logp
- 1.8149
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3730
- Polar Surface Area
- 67.8700
- Molecular Volume
- 285.3700
- Alogp
- 1.7960
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Picrali-nal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Picrali-nal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Picralinal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Picralinal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Picralinal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
橡皮木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANG PI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common AIstonia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
20045-06-1
Role
alias
Source
HERB_v2
Preferred
No
Name
20045-06-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H,12H-6,12a-Epoxy-2,7a-methanoindolo[2,3-a]quinolizine-14-carboxylic acid, 3-ethylidene-14-formyl-1,3,4,6,7,12b-hexahydro-, methyl ester, (2S,3E,6S,7aS,12aR,12bS,14R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H,12H-6,12a-Epoxy-2,7a-methanoindolo[2,3-a]quinolizine-14-carboxylic acid, 3-ethylidene-14-formyl-1,3,4,6,7,12b-hexahydro-, methyl ester, (2S,3E,6S,7aS,12aR,12bS,14R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL590273
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL590273
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-formyl-18-oxa-2,12-diazahexacyclo(9.6.1.19,15.01,9.03,8.012,17)nonadeca-3,5,7-triene-19-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-formyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Picrali-nal橡皮木XIANG PI MUCommon AIstonia20045-06-12H,12H-6,12a-Epoxy-2,7a-methanoindolo[2,3-a]quinolizine-14-carboxylic acid, 3-ethylidene-14-formyl-1,3,4,6,7,12b-hexahydro-, methyl ester, (2S,3E,6S,7aS,12aR,12bS,14R)-CHEMBL590273methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-formyl-18-oxa-2,12-diazahexacyclo(9.6.1.19,15.01,9.03,8.012,17)nonadeca-3,5,7-triene-19-carboxylatemethyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-formyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Cas
20045-06-1
Herb
HBIN039840HBIN039841
Npass
NPC57226
Tcmid
1728235061
Tcmsp
MOL013288
Sym Map
SMIT13961SMIT17214
Pub Chem
1020045351293164951381138411435605814615790846229103532055073814608
Tcmbank
TCMBANKIN056956TCMBANKIN059415
Etcm Ingredient
Picralinal
Itcmdb Generated
ITX-INGREDIENT-410AC2950AF6ITX-INGREDIENT-775E28979D87
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.43063
Jx
1.69149
Jy
1.76243
Bic
0.84426
Cic
0.32425
Phi
2.77421
Sic
0.9318
Log D
1.796
Sc 0
27
Sc 1
32
Sc 2
54
Alog P
1.796
Chi 0
18.6041
Chi 1
13.0916
Chi 2
12.3708
In Ch I
InChI=1S/C21H22N2O4/c1-3-12-10-23-16-8-14(12)19(11-24,18(25)26-2)20-9-17(23)27-21(16,20)22-15-7-5-4-6-13(15)20/h3-7,11,14,16-17,22H,8-10H2,1-2H3/b12-3-/t14-,16-,17-,19-,20-,21-/m0/s1InChI=1S/C21H22N2O4/c1-3-12-10-23-16-8-14(12)19(11-24,18(25)26-2)20-9-17(23)27-21(16,20)22-15-7-5-4-6-13(15)20/h3-7,11,14,16-17,22H,8-10H2,1-2H3/t14-,16-,17+,19+,20+,21+/m1/s1
Mol Wt
366.4170000000001
Pmi X
243.622
Cas Id
20045-06-1
Energy
197.35
Sc 3 C
20
Sc 3 P
95
Smiles
CC=C1CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)(C=O)C(=O)OCc1([H])c([H])c([C@@]23[C@@](O[C@@]4([H])C2([H])[H])([C@]([H])(C([H])([H])[C@]([H])(\C(=C([H])\C([H])([H])[H])\C5([H])[H])[C@@]3(C(=O)OC([H])([H])[H])C(=O)[H])N45)N6[H])c6c([H])c1[H]
Zagreb
172
Chi 3 C
2.43721
Chi 3 P
12.8449
Chi V 0
15.3977
Chi V 1
9.60457
Chi V 2
8.40664
Kappa 1
17.8242
Kappa 2
5.5727
Kappa 3
1.65939
Mol Log P
1.8149
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
99.59
Chi 3 Ch
0
Dipole X
-0.4786
Dipole Y
-2.71032
Dipole Z
1.02539
Iac Mean
1.52601
In Ch Ikey
RHBAENOZUZWALZ-GGZNVOGHSA-NRHBAENOZUZWALZ-RNRNKECWSA-N
Is Chiral
0
Ob Score
58.0069458758.00694658.007
Suppress
1
Tcm Name
橡皮木
Admet Bbb
-0.685
Chi V 3 C
1.55686
Chi V 3 P
7.99084
Es Sum D O
26.311
Es Sum T N
0
E Adj Equ
497.761
E Adj Mag
729.528
Hba Count
4
Hbd Count
1
Iac Total
74.7746
Jurs Rasa
0.77816
Jurs Rncg
0.15387
Jurs Rncs
3.26442
Jurs Rpcg
0.26698
Jurs Rpcs
1.41861
Jurs Rpsa
0.22183
Jurs Sasa
491.018
Jurs Tasa
382.094
Jurs Tpsa
108.924
Num Atoms
27
Num Bonds
32
Num Rings
6
Shadow Xy
75.2849
Shadow Xz
60.3768
Shadow Yz
48.7779
Shadow Nu
1.86383
Tcm Name2
XIANG PI MU
V Adj Equ
312.781
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/6843.mol2
Reference
6, 1521
Chi V 3 Ch
0
Dipole Mag
2.93705
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
11.924
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.9819
Kappa 2 Am
4.6868
Kappa 3 Am
1.34006
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
3
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
8.016
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.971
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.95
Es Sum Dss C
0.693
Es Sum S Ch3
3.376
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.629
Es Sum Sss N
2.411
Jurs Dpsa 1
-178.483
Jurs Dpsa 3
51.1003
Jurs Fnsa 1
0.68174
Jurs Fnsa 2
-1.50298
Jurs Fnsa 3
-0.08531
Jurs Fpsa 1
0.31825
Jurs Fpsa 2
0.32868
Jurs Fpsa 3
0.01876
Jurs Pnsa 1
334.751
Jurs Pnsa 2
-737.986
Jurs Pnsa 3
-41.8852
Jurs Ppsa 1
156.267
Jurs Ppsa 3
9.21513
Jurs Wnsa 1
164.369
Jurs Wnsa 2
-362.365
Jurs Wnsa 3
-20.5664
Jurs Wpsa 1
76.7302
Jurs Wpsa 3
4.52479
Num Pi Bonds
0
Tcm Name En
Common AIstonia
Admet Psa 2 D
68.624
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
2.069
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.136
Es Sum Sss Nh
0
Es Sum Ssss C
-2.804
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
1.796
Admet Ext Ppb
-3.879
Drug Likeness
0.373
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
24
Organic Count
27
Rad Of Gyration
3.03645
Shadow Xyfrac
0.571
Shadow Xzfrac
0.66035
Shadow Yzfrac
0.68954
Strain Energy
134.73
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
366.158
Molecular Sasa
506.379
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0542
Shadow Ylength
10.0999
Shadow Zlength
7.00395
Admet Bbb Level
3
Isomeric Smiles
C/C=C\1/CN2[C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(NC6=CC=CC=C64)O[C@H]2C5)(C=O)C(=O)OCCC=C1CN2[C@@H]3C[C@H]1[C@@]([C@@]45[C@@]3(NC6=CC=CC=C64)O[C@H]2C5)(C=O)C(=O)OC
Molecular Savol
443.952
Molecule Weight
366.45
Num Atom Classes
27
Num Bridge Bonds
15
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.201369
Admet Solubility
-4.595
Canonical Smiles
CC=C1CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)(C=O)C(=O)OC
Herb Alias Names
20045-06-1methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-formyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate2H,12H-6,12a-Epoxy-2,7a-methanoindolo[2,3-a]quinolizine-14-carboxylic acid, 3-ethylidene-14-formyl-1,3,4,6,7,12b-hexahydro-, methyl ester, (2S,3E,6S,7aS,12aR,12bS,14R)-methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-19-formyl-18-oxa-2,12-diazahexacyclo(9.6.1.19,15.01,9.03,8.012,17)nonadeca-3,5,7-triene-19-carboxylateCHEMBL590273
Minimized Energy
62.62
Molecular Weight
366.160
Molecular Volume
285.37
Molecular Weight
366.41
Num Macro Chains
0
Molecular Formula
C21H22N2O4
Molecular Formula
C21H22N2O4
Molecular Formula
C21H22N2O4
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
13961.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
92.6036
Num Bridge Head Atoms
6
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.347
Admet Ext Hepatotoxic
-8.47256
Admet Unknown Alog P98
0
Molecular Surface Area
335.76
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
67.87
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.182
Admet Ext Ppb Applicability#Md
14.4446
Fda Maximum Daily Dose (Fdamdd)
0.984
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.2516
Admet Ext Ppb Applicability#Mdpvalue
0.000013
Molecular Fractional Polar Surface Area
0.202
Admet Ext Hepatotoxic Applicability#Md
13.2954
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.373