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Herb: 7Ingredient: 1Target: 2Links: 9
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21045
- Core Entity Id
- 26577
- Source Entity Count
- 1
- Preferred Name
- Hasubanonine
- Name En
- Pubchem Id
- 442246
- Smiles Canonical
- CN1CCC23C1(CCC4=C2C(=C(C=C4)OC)OC)C(=C(C(=O)C3)OC)OC
- Molecular Formula
- C21H27NO5
- Molecular Weight
- 373.4490
- Inchikey
- DXUSNRCTWFHYFS-LEWJYISDSA-N
- Inchi
- InChI=1S/C21H27NO5/c1-22-11-10-20-12-14(23)17(25-3)19(27-5)21(20,22)9-8-13-6-7-15(24-2)18(26-4)16(13)20/h6-7H,8-12H2,1-5H3/t20-,21+/m0/s1
- Isomeric Smiles
- CN1CC[C@@]23[C@@]1(CCC4=C2C(=C(C=C4)OC)OC)C(=C(C(=O)C3)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.4393
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8080
- Polar Surface Area
- 57.2300
- Molecular Volume
- 317.2700
- Alogp
- 1.8110
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hasubanonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hasubanonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hasubanonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
hasubanonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Hasubanonine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Hasubanonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1805-85-2
Role
alias
Source
HERB_v2
Preferred
No
Name
1805-85-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8-Didehydro-3,4,7,8-tetramethoxy-17-methylhasubanan-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,8-Didehydro-3,4,7,8-tetramethoxy-17-methylhasubanan-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9TLC4WA6XC
Role
alias
Source
itcmdb_public
Preferred
No
Name
9TLC4WA6XC
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5629
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5629
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hasubanan-6-one, 7,8-didehydro-3,4,7,8-tetramethoxy-17-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hasubanan-6-one, 7,8-didehydro-3,4,7,8-tetramethoxy-17-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002473203
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002473203
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9TLC4WA6XC
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9TLC4WA6XC
Role
alias
Source
itcmdb_public
Preferred
No
Name
hasbanonine
Role
alias
Source
HERB_v2
Preferred
No
Name
hasbanonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
澳大利亚千金藤; 千金藤; 压力千金藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AO DA LI YA QIAN JIN TENG; QIAN JIN TENG; YA LI QIAN JIN TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Australia Stephania*; Japanese Staphania; Elegant Stephania
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Hasubanonine1805-85-27,8-Didehydro-3,4,7,8-tetramethoxy-17-methylhasubanan-6-one9TLC4WA6XCCHEBI:5629Hasubanan-6-one, 7,8-didehydro-3,4,7,8-tetramethoxy-17-methyl-MLS002473203UNII-9TLC4WA6XChasbanonine澳大利亚千金藤; 千金藤; 压力千金藤AO DA LI YA QIAN JIN TENG; QIAN JIN TENG; YA LI QIAN JIN TENGAustralia Stephania*; Japanese Staphania; Elegant Stephania
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028823
Tcmid
9244
Pub Chem
442246
Tcmbank
TCMBANKIN004072TCMBANKIN054550
Etcm Ingredient
Hasubanonine
Itcmdb Generated
ITX-INGREDIENT-BE344990E972ITX-INGREDIENT-F89A68ED00B5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.76396
Jx
2.00412
Jy
2.10641
Bic
0.73381
Cic
0.99092
Phi
4.51916
Sic
0.79159
Log D
1.382
Sc 0
27
Sc 1
30
Sc 2
47
Alog P
1.811
Chi 0
19.397
Chi 1
13.0007
Chi 2
11.5468
In Ch I
InChI=1S/C21H27NO5/c1-22-11-10-20-12-14(23)17(25-3)19(27-5)21(20,22)9-8-13-6-7-15(24-2)18(26-4)16(13)20/h6-7H,8-12H2,1-5H3/t20-,21+/m0/s1
Mol Wt
373.4490000000002
Pmi X
209.401
Energy
236.71
Sc 3 C
16
Sc 3 P
77
Smiles
CN1CCC23C1(CCC4=C2C(=C(C=C4)OC)OC)C(=C(C(=O)C3)OC)OC
Zagreb
154
Chi 3 C
2.13817
Chi 3 P
11.3822
Chi V 0
16.6787
Chi V 1
9.31911
Chi V 2
7.61558
Kappa 1
20.28
Kappa 2
7.35626
Kappa 3
2.52588
Mol Log P
2.4393
Sc 3 Ch
0
Alog P Mr
103.366
Chi 3 Ch
0
Dipole X
0.61568
Dipole Y
-1.05476
Dipole Z
0.70634
Iac Mean
1.45432
In Ch Ikey
DXUSNRCTWFHYFS-LEWJYISDSA-N
Is Chiral
0
Tcm Name
澳大利亚千金藤; 千金藤; 压力千金藤
Admet Bbb
-0.486
Chi V 3 C
1.33604
Chi V 3 P
6.8896
Es Sum D O
13.1
Es Sum T N
0
E Adj Equ
434.635
E Adj Mag
616.131
Hba Count
5
Hbd Count
0
Iac Total
78.5336
Jurs Rasa
0.88027
Jurs Rncg
0.15934
Jurs Rncs
0.99026
Jurs Rpcg
0.19608
Jurs Rpcs
0.33152
Jurs Rpsa
0.11972
Jurs Sasa
532.29
Jurs Tasa
468.561
Jurs Tpsa
63.7289
Num Atoms
27
Num Bonds
30
Num Rings
4
Shadow Xy
79.3842
Shadow Xz
67.6745
Shadow Yz
51.8353
Shadow Nu
1.62304
Tcm Name2
AO DA LI YA QIAN JIN TENG; QIAN JIN TENG; YA LI QIAN JIN TENG
V Adj Equ
299.071
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/3727.mol2
Reference
6, 1521
Chi V 3 Ch
0
Dipole Mag
1.41085
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
22.8
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.7776
Kappa 2 Am
6.49804
Kappa 3 Am
2.16019
Num Hdonors
0
Num Chains
6
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
4.067
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.753
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.988
Es Sum S Ch3
8.611
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.332
Jurs Dpsa 1
11.6273
Jurs Dpsa 3
36.9305
Jurs Fnsa 1
0.48907
Jurs Fnsa 2
-1.07059
Jurs Fnsa 3
-0.0464
Jurs Fpsa 1
0.51092
Jurs Fpsa 2
0.4915
Jurs Fpsa 3
0.02298
Jurs Pnsa 1
260.331
Jurs Pnsa 2
-569.859
Jurs Pnsa 3
-24.6943
Jurs Ppsa 1
271.959
Jurs Ppsa 3
12.2362
Jurs Wnsa 1
138.572
Jurs Wnsa 2
-303.33
Jurs Wnsa 3
-13.1445
Jurs Wpsa 1
144.761
Jurs Wpsa 3
6.51318
Num Pi Bonds
0
Tcm Name En
Australia Stephania*; Japanese Staphania; Elegant Stephania
Admet Psa 2 D
56.373
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
3.852
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.841
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
1.811
Admet Ext Ppb
-10.2646
Drug Likeness
0.808
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
0
Es Count Dss C
3
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
6
Num Fragments
1
Num Hydrogens
27
Num Ring Bonds
20
Organic Count
27
Rad Of Gyration
2.50154
Shadow Xyfrac
0.63286
Shadow Xzfrac
0.55665
Shadow Yzfrac
0.6707
Strain Energy
176.77
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
373.189
Molecular Sasa
570.261
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.047
Shadow Ylength
8.92976
Shadow Zlength
8.65471
Admet Bbb Level
2
Isomeric Smiles
CN1CC[C@@]23[C@@]1(CCC4=C2C(=C(C=C4)OC)OC)C(=C(C(=O)C3)OC)OC
Molecular Savol
493.088
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.601736
Admet Solubility
-3.852
Canonical Smiles
CN1CCC23C1(CCC4=C2C(=C(C=C4)OC)OC)C(=C(C(=O)C3)OC)OC
Herb Alias Names
1805-85-2hasbanonineUNII-9TLC4WA6XC9TLC4WA6XC(-)-HasubanonineMLS002473203CHEBI:56297,8-Didehydro-3,4,7,8-tetramethoxy-17-methylhasubanan-6-oneHasubanan-6-one, 7,8-didehydro-3,4,7,8-tetramethoxy-17-methyl-
Minimized Energy
59.94
Molecular Weight
373.190
Molecular Volume
317.27
Molecular Weight
373.4 g/mol
Num Macro Chains
0
Molecular Formula
C21H27NO5
Molecular Formula
C21H27NO5
Molecular Formula
C21H27NO5
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
62.7385
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.432
Admet Ext Hepatotoxic
-13.2904
Admet Unknown Alog P98
0
Molecular Surface Area
400.04
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
57.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.11
Admet Ext Ppb Applicability#Md
10.888
Fda Maximum Daily Dose (Fdamdd)
0.535
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.168
Admet Ext Ppb Applicability#Mdpvalue
0.545313
Molecular Fractional Polar Surface Area
0.143
Admet Ext Hepatotoxic Applicability#Md
9.73562
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.153371
Quantitative Estimate Of Drug Likeness（Qed）
0.808