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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30799
- Core Entity Id
- 37416
- Source Entity Count
- 1
- Preferred Name
- Protostephanine
- Name En
- Pubchem Id
- 632119
- Smiles Canonical
- CN1CCC2=CC(=C(C=C2C3=C(CC1)C(=CC(=C3)OC)OC)OC)OC
- Molecular Formula
- C21H27NO4
- Molecular Weight
- 357.4500
- Inchikey
- GMRPVRSCPJYUDP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H27NO4/c1-22-8-6-14-10-20(25-4)21(26-5)13-17(14)18-11-15(23-2)12-19(24-3)16(18)7-9-22/h10-13H,6-9H2,1-5H3
- Isomeric Smiles
- CN1CCC2=CC(=C(C=C2C3=C(CC1)C(=CC(=C3)OC)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.4184
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8390
- Polar Surface Area
- 40.1600
- Molecular Volume
- 310.0700
- Alogp
- 3.7520
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Protostephanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Protostephanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Protostephanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
protostephanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,5,14,16-tetramethoxy-10-methyl-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5,14,16-tetramethoxy-10-methyl-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
549-28-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
549-28-0
Role
alias
Source
HERB_v2
Preferred
No
Name
5H-Dibenz(d,f)azonine, 6,7,8,9-tetrahydro-2,3,10,12-tetramethoxy-7-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5H-Dibenz(d,f)azonine, 6,7,8,9-tetrahydro-2,3,10,12-tetramethoxy-7-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7,8,9-Tetrahydro-2,3,10,12-tetramethoxy-7-methyl-5H-dibenz(d,f)azonine
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7,8,9-Tetrahydro-2,3,10,12-tetramethoxy-7-methyl-5H-dibenz(d,f)azonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
8HEL0402TN
Role
alias
Source
HERB_v2
Preferred
No
Name
8HEL0402TN
Role
alias
Source
itcmdb_public
Preferred
No
Name
Protostephanine [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Protostephanine [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3130932
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3130932
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8HEL0402TN
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8HEL0402TN
Role
alias
Source
itcmdb_public
Preferred
No
Name
千金藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAN JIN TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Staphania
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4,5,14,16-tetramethoxy-10-methyl-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene549-28-05H-Dibenz(d,f)azonine, 6,7,8,9-tetrahydro-2,3,10,12-tetramethoxy-7-methyl-6,7,8,9-Tetrahydro-2,3,10,12-tetramethoxy-7-methyl-5H-dibenz(d,f)azonine8HEL0402TNProtostephanine [MI]SCHEMBL3130932UNII-8HEL0402TN千金藤QIAN JIN TENGJapanese Staphania
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040952
Npass
NPC162026
Tcmid
17979
Pub Chem
632119
Tcmbank
TCMBANKIN011503TCMBANKIN054549
Etcm Ingredient
Protostephanine
Itcmdb Generated
ITX-INGREDIENT-6CC978B70B92ITX-INGREDIENT-9F757677A5A2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.2389
Jx
2.2167
Jy
2.32214
Bic
0.63664
Cic
1.46153
Phi
6.06163
Sic
0.68906
Log D
3.741
Sc 0
26
Sc 1
28
Sc 2
39
Alog P
3.752
Chi 0
18.6814
Chi 1
12.6044
Chi 2
10.7336
In Ch I
InChI=1S/C21H27NO4/c1-22-8-6-14-10-20(25-4)21(26-5)13-17(14)18-11-15(23-2)12-19(24-3)16(18)7-9-22/h10-13H,6-9H2,1-5H3
Mol Wt
357.4500000000001
Pmi X
305.658
Energy
77.51
Sc 3 C
9
Sc 3 P
54
Smiles
CN1CCC2=CC(=C(C=C2C3=C(CC1)C(=CC(=C3)OC)OC)OC)OC
Zagreb
134
Chi 3 C
1.56771
Chi 3 P
9.57308
Chi V 0
16.218
Chi V 1
8.79566
Chi V 2
6.52338
Kappa 1
20.727
Kappa 2
9.46745
Kappa 3
4.54321
Mol Log P
3.418400000000003
Sc 3 Ch
0
Alog P Mr
103.653
Chi 3 Ch
0
Dipole X
3.45532
Dipole Y
-0.06182
Dipole Z
0.23198
Iac Mean
1.41432
In Ch Ikey
GMRPVRSCPJYUDP-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
千金藤
Admet Bbb
0.387
Chi V 3 C
0.80321
Chi V 3 P
5.04405
Es Sum D O
0
Es Sum T N
0
E Adj Equ
366.423
E Adj Mag
490.261
Hba Count
4
Hbd Count
0
Iac Total
74.9591
Jurs Rasa
0.85674
Jurs Rncg
0.18643
Jurs Rncs
4.23497
Jurs Rpcg
0.19428
Jurs Rpcs
1.26696
Jurs Rpsa
0.14325
Jurs Sasa
545.497
Jurs Tasa
467.353
Jurs Tpsa
78.144
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
100.996
Shadow Xz
52.1205
Shadow Yz
43.3918
Shadow Nu
2.5853
Tcm Name2
QIAN JIN TENG
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/7074.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.46365
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
22.286
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.0142
Kappa 2 Am
8.28869
Kappa 3 Am
3.84961
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.199
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
7.821
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
8.882
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.346
Jurs Dpsa 1
49.6233
Jurs Dpsa 3
41.5765
Jurs Fnsa 1
0.45451
Jurs Fnsa 2
-0.85126
Jurs Fnsa 3
-0.0537
Jurs Fpsa 1
0.54548
Jurs Fpsa 2
0.29594
Jurs Fpsa 3
0.02252
Jurs Pnsa 1
247.937
Jurs Pnsa 2
-464.36
Jurs Pnsa 3
-29.2903
Jurs Ppsa 1
297.56
Jurs Ppsa 3
12.2862
Jurs Wnsa 1
135.249
Jurs Wnsa 2
-253.307
Jurs Wnsa 3
-15.9778
Jurs Wpsa 1
162.318
Jurs Wpsa 3
6.70209
Num Pi Bonds
0
Tcm Name En
Japanese Staphania
Admet Psa 2 D
39.072
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.797
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
3.752
Admet Ext Ppb
3.98215
Drug Likeness
0.839
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
5
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
27
Num Ring Bonds
19
Organic Count
26
Rad Of Gyration
2.8252
Shadow Xyfrac
0.54473
Shadow Xzfrac
0.63486
Shadow Yzfrac
0.60506
Strain Energy
49.25
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
357.194
Molecular Sasa
602.046
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
14.5687
Shadow Ylength
12.7261
Shadow Zlength
5.63519
Admet Bbb Level
1
Isomeric Smiles
CN1CCC2=CC(=C(C=C2C3=C(CC1)C(=CC(=C3)OC)OC)OC)OC
Molecular Savol
522.296
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.231258
Admet Solubility
-5.091
Canonical Smiles
CN1CCC2=CC(=C(C=C2C3=C(CC1)C(=CC(=C3)OC)OC)OC)OC
Herb Alias Names
Protostephanine [MI]549-28-0UNII-8HEL0402TN8HEL0402TN6,7,8,9-Tetrahydro-2,3,10,12-tetramethoxy-7-methyl-5H-dibenz(d,f)azonine5H-Dibenz(d,f)azonine, 6,7,8,9-tetrahydro-2,3,10,12-tetramethoxy-7-methyl-4,5,14,16-tetramethoxy-10-methyl-10-azatricyclo[11.4.0.02,7]heptadeca-1(13),2,4,6,14,16-hexaene4,5,14,16-tetramethoxy-10-methyl-10-azatricyclo(11.4.0.02,7)heptadeca-1(13),2,4,6,14,16-hexaeneSCHEMBL3130932
Minimized Energy
28.26
Molecular Weight
357.190
Molecular Volume
310.07
Molecular Weight
357.4 g/mol
Num Macro Chains
0
Molecular Formula
C21H27NO4
Molecular Formula
C21H27NO4
Molecular Formula
C21H27NO4
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
35.8993
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.966
Admet Ext Hepatotoxic
0.25133
Admet Unknown Alog P98
0
Molecular Surface Area
401.15
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
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
40.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.059
Admet Ext Ppb Applicability#Md
9.12537
Fda Maximum Daily Dose (Fdamdd)
0.643
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.3819
Admet Ext Ppb Applicability#Mdpvalue
0.994447
Molecular Fractional Polar Surface Area
0.1
Admet Ext Hepatotoxic Applicability#Md
10.5022
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.010624
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0267
Quantitative Estimate Of Drug Likeness（Qed）
0.839