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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28956
- Core Entity Id
- 35371
- Source Entity Count
- 1
- Preferred Name
- Pallidine
- Name En
- Pubchem Id
- 12313923
- Smiles Canonical
- COC1=C[C@@]23CCN(C)[C@@H](Cc4cc(O)c(OC)cc42)C3=CC1=O
- Molecular Formula
- C19H21NO4
- Molecular Weight
- 327.3800
- Inchikey
- FBCNBECEGOCMPI-LIRRHRJNSA-N
- Inchi
- InChI=1S/C19H21NO4/c1-20-5-4-19-10-18(24-3)16(22)8-13(19)14(20)6-11-7-15(21)17(23-2)9-12(11)19/h7-10,14,21H,4-6H2,1-3H3/t14-,19-/m0/s1
- Isomeric Smiles
- CN1CC[C@@]23C=C(C(=O)C=C2[C@@H]1CC4=CC(=C(C=C34)OC)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.9382
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8990
- Polar Surface Area
- 59.0000
- Molecular Volume
- 270.2800
- Alogp
- 1.9130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pallidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pallidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pallidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pallidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
乌药
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU YAO
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Isosalutaridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Isosalutaridine
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,9S)-5-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo(7.5.3.01,10.02,7)heptadeca-2,4,6,10,13-pentaen-12-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,9S)-5-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo(7.5.3.01,10.02,7)heptadeca-2,4,6,10,13-pentaen-12-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
25650-75-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
25650-75-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4468022
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4468022
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80948532
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80948532
Role
alias
Source
HERB_v2
Preferred
No
Name
Morphinan-7-one, 5,6,8,14-tetradehydro-2-hydroxy-3,6-dimethoxy-17-methyl-, (9alpha,13alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Morphinan-7-one, 5,6,8,14-tetradehydro-2-hydroxy-3,6-dimethoxy-17-methyl-, (9alpha,13alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
乌药WU YAO(-)-Isosalutaridine(1S,9S)-5-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo(7.5.3.01,10.02,7)heptadeca-2,4,6,10,13-pentaen-12-one2-Hydroxy-3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-7-one25650-75-3CHEMBL4468022DTXSID80948532Morphinan-7-one, 5,6,8,14-tetradehydro-2-hydroxy-3,6-dimethoxy-17-methyl-, (9alpha,13alpha)-5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038654
Npass
NPC213788
Tcmid
16536
Pub Chem
12313923
Tcmbank
TCMBANKIN041120
Etcm Ingredient
Pallidine
Itcmdb Generated
ITX-INGREDIENT-3CC7CCFDCF3F
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.16829
Jx
1.94374
Jy
2.01803
Bic
0.82632
Cic
0.41666
Phi
3.50976
Sic
0.90912
Log D
1.892
Sc 0
24
Sc 1
27
Sc 2
42
Alog P
1.913
Chi 0
17.0601
Chi 1
11.4964
Chi 2
10.8242
In Ch I
InChI=1S/C19H21NO4/c1-20-5-4-19-10-18(24-3)16(22)8-13(19)14(20)6-11-7-15(21)17(23-2)9-12(11)19/h7-10,14,21H,4-6H2,1-3H3/t14-,19-/m0/s1
Mol Wt
327.3800000000001
Pmi X
204.979
Energy
194.84
Sc 3 C
13
Sc 3 P
63
Smiles
c1(O[H])c([H])c(C([H])([H])[C@]([H])(N(C([H])([H])[H])C([H])([H])C2([H])[H])C(=C([H])C(=O)C(OC([H])([H])[H])=C3[H])[C@@]234)c4c([H])c1OC([H])([H])[H]
Zagreb
138
37 Flag
37
Chi 3 C
2.10326
Chi 3 P
10.0911
Chi V 0
14.1272
Chi V 1
8.13754
Chi V 2
6.77972
C Count
19
Kappa 1
17.4156
Kappa 2
6.31065
Kappa 3
2.56084
Mol Log P
1.9382
N Count
1
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
93.265
Chi 3 Ch
0
Dipole X
-2.85352
Dipole Y
1.81982
Dipole Z
0.46137
Iac Mean
1.47075
In Ch Ikey
FBCNBECEGOCMPI-LIRRHRJNSA-N
Is Chiral
0
Tcm Name
乌药
Admet Bbb
-0.502
Chi V 3 C
1.13743
Chi V 3 P
5.69047
Es Sum D O
12.35
Es Sum T N
0
E Adj Equ
375.786
E Adj Mag
536.955
Hba Count
3
Hbd Count
1
Iac Total
66.1841
Jurs Rasa
0.71298
Jurs Rncg
0.19088
Jurs Rncs
9.03992
Jurs Rpcg
0.29918
Jurs Rpcs
0.9394
Jurs Rpsa
0.28701
Jurs Sasa
491.535
Jurs Tasa
350.455
Jurs Tpsa
141.08
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
74.8862
Shadow Xz
51.1824
Shadow Yz
46.3455
Shadow Nu
1.55678
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/5.理气药(22-22)/乌药/structure/pallidine.mol2
Chi V 3 Ch
0
Dipole Mag
3.41572
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
10.182
Es Sum Ss O
10.655
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.7211
Kappa 2 Am
5.35803
Kappa 3 Am
2.09418
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.717
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.824
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.722
Es Sum Dss C
1.446
Es Sum S Ch3
5.174
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.284
Jurs Dpsa 1
-182.864
Jurs Dpsa 3
56.2431
Jurs Fnsa 1
0.68601
Jurs Fnsa 2
-1.28729
Jurs Fnsa 3
-0.09799
Jurs Fpsa 1
0.31398
Jurs Fpsa 2
0.21825
Jurs Fpsa 3
0.01644
Jurs Pnsa 1
337.2
Jurs Pnsa 2
-632.745
Jurs Pnsa 3
-48.1608
Jurs Ppsa 1
154.335
Jurs Ppsa 3
8.0823
Jurs Wnsa 1
165.745
Jurs Wnsa 2
-311.016
Jurs Wnsa 3
-23.6727
Jurs Wpsa 1
75.8611
Jurs Wpsa 3
3.97273
Num Pi Bonds
0
Tcm Name En
WU YAO
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
59.328
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.582
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.164
Es Sum Sss Nh
0
Es Sum Ssss C
-0.357
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
1.913
Admet Ext Ppb
-7.04231
Drug Likeness
0.899
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
3
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
5
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
20
Organic Count
24
Rad Of Gyration
2.66404
Shadow Xyfrac
0.68785
Shadow Xzfrac
0.6081
Shadow Yzfrac
0.66272
Strain Energy
162.56
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
327.147
Molecular Sasa
507.719
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.4468
Shadow Ylength
9.51081
Shadow Zlength
7.35285
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
2
Isomeric Smiles
CN1CC[C@@]23C=C(C(=O)C=C2[C@@H]1CC4=CC(=C(C=C34)OC)O)OC
Molecular Savol
444.257
Num Atom Classes
24
Num Bridge Bonds
10
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.37246
Admet Solubility
-3.574
Canonical Smiles
CN1CCC23C=C(C(=O)C=C2C1CC4=CC(=C(C=C34)OC)O)OC
Herb Alias Names
(-)-Isosalutaridine25650-75-3Morphinan-7-one, 5,6,8,14-tetradehydro-2-hydroxy-3,6-dimethoxy-17-methyl-, (9alpha,13alpha)-(1S,9S)-5-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo(7.5.3.01,10.02,7)heptadeca-2,4,6,10,13-pentaen-12-one(1S,9S)-5-hydroxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6,10,13-pentaen-12-oneCHEMBL4468022DTXSID809485322-Hydroxy-3,6-dimethoxy-17-methyl-5,6,8,14-tetradehydromorphinan-7-one
Minimized Energy
32.28
Molecular Weight
327.150
Molecular Volume
270.28
Molecular Weight
327.374
Num Macro Chains
0
Molecular Formula
C19H21NO4
Molecular Formula
C19H21NO4
Molecular Formula
C19H21NO4
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
86.1786
Num Bridge Head Atoms
2
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.961
Admet Ext Hepatotoxic
-4.95437
Admet Unknown Alog P98
0
Molecular Surface Area
332.62
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
5
Molecular Polar Surface Area
59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.169
Admet Ext Ppb Applicability#Md
14.3768
Fda Maximum Daily Dose (Fdamdd)
0.904
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.5191
Admet Ext Ppb Applicability#Mdpvalue
1.7e-05
Molecular Fractional Polar Surface Area
0.177
Admet Ext Hepatotoxic Applicability#Md
12.4108
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
2.8e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.903