ITCMDBv1
IngredientID 30984

Pteropodine

C21H24N2O4

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Herb: 11Ingredient: 1Target: 12Links: 23
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30984
Core Entity Id
37623
Source Entity Count
1
Preferred Name
Pteropodine
Name En
Pubchem Id
10429112
Smiles Canonical
COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@]4(C(=O)Nc5ccccc54)[C@@H]3C[C@H]12
Molecular Formula
C21H24N2O4
Molecular Weight
368.4330
Inchikey
JMIAZDVHNCCPDM-QLMFUGSGSA-N
Inchi
InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18-,21+/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
Cas Id
Ob Score
56.7410
Mol Logp
2.0625
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
1
Drug Likeness
0.7690
Polar Surface Area
67.8600
Molecular Volume
292.2300
Alogp
1.1620

Names

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

Name
Pteropodine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Smr000232338
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Pteropodine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pteropodine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pteropodine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pteropodine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Smr000232338
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Smr000232338
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Smr000232338
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
攀枝钩藤;华钩藤;长花钩藤*;钩藤;东方钩藤*;秘鲁钩藤* U;短绒毛钩藤*;绵毛钩藤*;北越钩藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PAN ZHI GOU TENG;HUA GOU TENG;CHANG HUA GOU TENG;Uncaria sterrophylla (Rubiaceae);Uncaria roxburghiana (Rubiaceae);Uncaria perrottetii (Rubiaceae) ;GOU TENG;DONG FANG GOU TENG;BI LU GOU TENG;DUAN RONG MAO GOU TENG;MIAN MAO GOU TENG;Uncaria bernaysii (Rubiaceae);BEI YUE GOU TENG;Uncaria donisii (Rubiaceae)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Climbing Gambirplant;Chinese Gambirplant;Longflower Gambirplant*;Sharpleaf Gambirplant ;Oriental Gambirplant*;Uña de Gato (Cat’s Claw);Velutinous Gambirplant*;Woolly Gambirplant*;North Viet-Nam Gambirplant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5629-60-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
5629-60-7
Role
alias
Source
HERB_v2
Preferred
No
Name
ALLO-PTEROPODINE
Role
alias
Source
HERB_v2
Preferred
No
Name
ALLO-PTEROPODINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 113093
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 113093
Role
alias
Source
itcmdb_public
Preferred
No
Name
PTEROPODIN
Role
alias
Source
HERB_v2
Preferred
No
Name
PTEROPODIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pteropodine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pteropodine
Role
alias
Source
HERB_v2
Preferred
No
Name
UNCARIN C
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNCARIN C
Role
alias
Source
HERB_v2
Preferred
No
Name
UNCARINEC
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-W24PZJ9QRZ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-W24PZJ9QRZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
Uncarine c
Role
alias
Source
HERB_v2
Preferred
No
Name
W24PZJ9QRZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
W24PZJ9QRZ
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC8306334
Role
alias
Source
SymMap_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Smr000232338攀枝钩藤;华钩藤;长花钩藤*;钩藤;东方钩藤*;秘鲁钩藤* U;短绒毛钩藤*;绵毛钩藤*;北越钩藤PAN ZHI GOU TENG;HUA GOU TENG;CHANG HUA GOU TENG;Uncaria sterrophylla (Rubiaceae);Uncaria roxburghiana (Rubiaceae);Uncaria perrottetii (Rubiaceae) ;GOU TENG;DONG FANG GOU TENG;BI LU GOU TENG;DUAN RONG MAO GOU TENG;MIAN MAO GOU TENG;Uncaria bernaysii (Rubiaceae);BEI YUE GOU TENG;Uncaria donisii (Rubiaceae)Climbing Gambirplant;Chinese Gambirplant;Longflower Gambirplant*;Sharpleaf Gambirplant ;Oriental Gambirplant*;Uña de Gato (Cat’s Claw);Velutinous Gambirplant*;Woolly Gambirplant*;North Viet-Nam Gambirplant5629-60-7ALLO-PTEROPODINENSC 113093PTEROPODINUNCARIN CUNCARINECUNII-W24PZJ9QRZUncarine cW24PZJ9QRZZINC8306334

Cross References

Trusted external identifiers retained for this final record.

Cas
4697-68-1
Herb
HBIN041169HBIN044228
Npass
NPC293255
Tcmid
1810022189
Tcmsp
MOL008463
Sym Map
SMIT09752SMIT17362
Pub Chem
10429112
Tcmbank
TCMBANKIN054824
Itcmdb Generated
ITX-INGREDIENT-219A263B41A3

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.20841
Jx
1.50507
Jy
1.56886
Bic
0.80784
Cic
0.54647
Phi
3.79438
Sic
0.88507
Log D
0.15
Sc 0
27
Sc 1
31
Sc 2
48
Type
Other ingredients
Alog P
1.162
Chi 0
18.7588
Chi 1
13.0577
Chi 2
12.2085
In Ch I
InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14-,18-,21+/m0/s1
Mol Wt
368.433
Pmi X
224.181
Energy
112.37
Sc 3 C
14
Sc 3 P
74
Smiles
c1([H])c([H])c([C@@]2(C([H])([H])C([H])([H])N(C([H])([H])[C@@]([H])([C@]([H])(C([H])([H])[H])OC([H])=C3C(=O)OC([H])([H])[H])[C@]3([H])C4([H])[H])[C@]24[H])C(=O)N5[H])c5c([H])c1[H]
Zagreb
158
Chi 3 C
2.10259
Chi 3 P
11.6427
Chi V 0
15.6048
Chi V 1
9.64837
Chi V 2
8.14381
Kappa 1
18.9927
Kappa 2
7.05295
Kappa 3
2.73484
Mol Log P
2.0625
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
99.341
Chi 3 Ch
0
Dipole X
-3.13779
Dipole Y
0.37118
Dipole Z
0.67475
Iac Mean
1.51011
In Ch Ikey
JMIAZDVHNCCPDM-QLMFUGSGSA-N
Is Chiral
0
Ob Score
56.74156.74139385
Suppress
0
Tcm Name
攀枝钩藤;华钩藤;长花钩藤*;钩藤;东方钩藤*;秘鲁钩藤* U;短绒毛钩藤*;绵毛钩藤*;北越钩藤
Admet Bbb
-0.881
Chi V 3 C
1.29545
Chi V 3 P
7.13656
Es Sum D O
25.47
Es Sum T N
0
E Adj Equ
450.388
E Adj Mag
632.156
Hba Count
4
Hbd Count
1
Iac Total
77.0159
Jurs Rasa
0.77468
Jurs Rncg
0.16659
Jurs Rncs
3.42713
Jurs Rpcg
0.3246
Jurs Rpcs
1.96
Jurs Rpsa
0.22531
Jurs Sasa
530.637
Jurs Tasa
411.078
Jurs Tpsa
119.56
Num Atoms
27
Num Bonds
31
Num Rings
5
Shadow Xy
88.977
Shadow Xz
56.6712
Shadow Yz
44.8652
Shadow Nu
2.06391
Tcm Name2
PAN ZHI GOU TENG;HUA GOU TENG;CHANG HUA GOU TENG;Uncaria sterrophylla (Rubiaceae);Uncaria roxburghiana (Rubiaceae);Uncaria perrottetii (Rubiaceae) ;GOU TENG;DONG FANG GOU TENG;BI LU GOU TENG;DUAN RONG MAO GOU TENG;MIAN MAO GOU TENG;Uncaria bernaysii (Rubiaceae);BEI YUE GOU TENG;Uncaria donisii (Rubiaceae)
V Adj Equ
305.977
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/7127.mol2
Reference
900, 5341
Chi V 3 Ch
0
Dipole Mag
3.2309
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
10.756
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.1039
Kappa 2 Am
5.98978
Kappa 3 Am
2.23604
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
8.018
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.028
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.58
Es Sum Dss C
0.376
Es Sum S Ch3
3.467
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.092
Es Sum Sss N
2.433
Jurs Dpsa 1
-247.568
Jurs Dpsa 3
51.0423
Jurs Fnsa 1
0.73327
Jurs Fnsa 2
-1.54035
Jurs Fnsa 3
-0.08191
Jurs Fpsa 1
0.26672
Jurs Fpsa 2
0.23878
Jurs Fpsa 3
0.01428
Jurs Pnsa 1
389.103
Jurs Pnsa 2
-817.366
Jurs Pnsa 3
-43.4612
Jurs Ppsa 1
141.534
Jurs Ppsa 3
7.58117
Jurs Wnsa 1
206.472
Jurs Wnsa 2
-433.725
Jurs Wnsa 3
-23.0621
Jurs Wpsa 1
75.1034
Jurs Wpsa 3
4.02285
Num Pi Bonds
0
Tcm Name En
Climbing Gambirplant;Chinese Gambirplant;Longflower Gambirplant*;Sharpleaf Gambirplant ;Oriental Gambirplant*;Uña de Gato (Cat’s Claw);Velutinous Gambirplant*;Woolly Gambirplant*;North Viet-Nam Gambirplant
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
3.3
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.415
Es Sum Sss Nh
0
Es Sum Ssss C
-0.524
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
1.162
Admet Ext Ppb
-2.23536
Drug Likeness
0.769
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
1
Es Count Dss C
3
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
5
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
25
Organic Count
27
Rad Of Gyration
3.60813
Shadow Xyfrac
0.60989
Shadow Xzfrac
0.65106
Shadow Yzfrac
0.63471
Strain Energy
54.66
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
368.174
Molecular Sasa
546.519
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4033
Shadow Ylength
10.8846
Shadow Zlength
6.49414
Admet Bbb Level
3
Isomeric Smiles
C[C@H]1[C@@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
Molecular Savol
476.811
Molecule Weight
368.47
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
5.43993
Admet Solubility
-3.69
Canonical Smiles
CC1C2CN3CCC4(C3CC2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
Herb Alias Names
Uncarine c5629-60-7UNII-W24PZJ9QRZW24PZJ9QRZPTEROPODINUNCARINECALLO-PTEROPODINEUNCARIN CNSC 113093
Minimized Energy
57.71
Molecular Volume
292.23
Molecular Weight
368.426
Num Macro Chains
0
Molecular Formula
C21H24N2O4
Molecular Formula
C21H24N2O4
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
92.6036
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.981
Admet Ext Hepatotoxic
-8.02126
Admet Unknown Alog P98
0
Molecular Surface Area
352.43
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
67.86
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.169
Admet Ext Ppb Applicability#Md
14.2509
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.8211
Admet Ext Ppb Applicability#Mdpvalue
0.000032
Molecular Fractional Polar Surface Area
0.192
Admet Ext Hepatotoxic Applicability#Md
11.9077
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000003
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000235