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Herb: 4Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14073
- Core Entity Id
- 18811
- Source Entity Count
- 1
- Preferred Name
- Cepharamine
- Name En
- Pubchem Id
- 12302744
- Smiles Canonical
- CN1CCC23C1(CCC4=C2C(=C(C=C4)OC)O)C=C(C(=O)C3)OC
- Molecular Formula
- C19H23NO4
- Molecular Weight
- 329.3960
- Inchikey
- RARWEROUOQPTCJ-RBUKOAKNSA-N
- Inchi
- InChI=1S/C19H23NO4/c1-20-9-8-18-10-13(21)15(24-3)11-19(18,20)7-6-12-4-5-14(23-2)17(22)16(12)18/h4-5,11,22H,6-10H2,1-3H3/t18-,19+/m0/s1
- Isomeric Smiles
- CN1CC[C@@]23[C@@]1(CCC4=C2C(=C(C=C4)OC)O)C=C(C(=O)C3)OC
- Cas Id
- 15444-26-5
- Ob Score
- 56.4716
- Mol Logp
- 2.1622
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.9010
- Polar Surface Area
- 59.0000
- Molecular Volume
- 273.7100
- Alogp
- 1.8970
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cepharamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cepharamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cepharamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cepharamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cepharamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo(8.4.3.01,10.02,7)heptadeca-2(7),3,5,11-tetraen-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
15444-26-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
15444-26-5
Role
alias
Source
TCMBank
Preferred
No
Name
15444-26-5
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Cepharamine
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60165629
Role
alias
Source
TCMBank
Preferred
No
Name
Hasubanan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hasubanan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Hasubanan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
白药子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI YAO ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oriental Stephania
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo(8.4.3.01,10.02,7)heptadeca-2(7),3,5,11-tetraen-13-one(1S,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one15444-26-53-Hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-oneDTXSID60165629Hasubanan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-白药子BAI YAO ZIOriental Stephania
Cross References
Trusted external identifiers retained for this final record.
Cas
15444-26-5
Herb
HBIN020120
Npass
NPC76884
Tcmid
3410
Tcmsp
MOL006969
Sym Map
SMIT00669
Tcm Id
5814
Pub Chem
12302744
Tcmbank
TCMBANKIN008343TCMBANKIN054537
Etcm Ingredient
Cepharamine
Itcmdb Generated
ITX-INGREDIENT-7C5B2AB6CAA2ITX-INGREDIENT-4AB55027CF6D
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.0535
Jx
1.96056
Jy
2.03817
Bic
0.8107
Cic
0.53145
Phi
3.48014
Sic
0.88408
Log D
0.995
Sc 0
24
Sc 1
27
Sc 2
43
Type
Other ingredients
Alog P
1.897
Chi 0
17.1125
Chi 1
11.4871
Chi 2
10.7352
In Ch I
InChI=1S/C19H23NO4/c1-20-9-8-18-10-13(21)15(24-3)11-19(18,20)7-6-12-4-5-14(23-2)17(22)16(12)18/h4-5,11,22H,6-10H2,1-3H3/t18-,19+/m0/s1
Mol Wt
329.3960000000001
Pmi X
163.745
Cas Id
15444-26-5
Energy
39.24
Sc 3 C
15
Sc 3 P
68
Smiles
CN1CCC23C1(CCC4=C2C(=C(C=C4)OC)O)C=C(C(=O)C3)OC
Zagreb
140
Chi 3 C
2.17542
Chi 3 P
10.45
Chi V 0
14.3867
Chi V 1
8.39532
Chi V 2
7.14113
Kappa 1
17.4156
Kappa 2
6.02055
Kappa 3
2.19809
Mol Log P
2.1622
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
92.222
Chi 3 Ch
0
Dipole X
-0.81987
Dipole Y
1.22554
Dipole Z
2.1678
Iac Mean
1.45347
In Ch Ikey
RARWEROUOQPTCJ-RBUKOAKNSA-N
Is Chiral
0
Ob Score
56.4715879556.47158856.472
Suppress
0
Tcm Name
白药子
Admet Bbb
-0.506
Chi V 3 C
1.33233
Chi V 3 P
6.41194
Es Sum D O
12.671
Es Sum T N
0
E Adj Equ
381.629
E Adj Mag
552.659
Hba Count
3
Hbd Count
1
Iac Total
68.3131
Jurs Rasa
0.783
Jurs Rncg
0.18947
Jurs Rncs
5.60316
Jurs Rpcg
0.26461
Jurs Rpcs
1.08649
Jurs Rpsa
0.21699
Jurs Sasa
479.04
Jurs Tasa
375.09
Jurs Tpsa
103.949
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
76.4115
Shadow Xz
62.0956
Shadow Yz
43.605
Shadow Nu
1.98505
Tcm Name2
BAI YAO ZI
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/1297.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.62174
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
10.9
Es Sum Ss O
10.702
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.9665
Kappa 2 Am
5.23117
Kappa 3 Am
1.8465
Num Hdonors
1
Num Chains
5
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
3.849
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.692
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.007
Es Sum Dss C
0.461
Es Sum S Ch3
5.216
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.319
Jurs Dpsa 1
-165.539
Jurs Dpsa 3
47.4766
Jurs Fnsa 1
0.67278
Jurs Fnsa 2
-1.27093
Jurs Fnsa 3
-0.08256
Jurs Fpsa 1
0.32721
Jurs Fpsa 2
0.22991
Jurs Fpsa 3
0.01655
Jurs Pnsa 1
322.289
Jurs Pnsa 2
-608.824
Jurs Pnsa 3
-39.5483
Jurs Ppsa 1
156.75
Jurs Ppsa 3
7.92831
Jurs Wnsa 1
154.389
Jurs Wnsa 2
-291.651
Jurs Wnsa 3
-18.9452
Jurs Wpsa 1
75.0897
Jurs Wpsa 3
3.79797
Num Pi Bonds
0
Tcm Name En
Oriental Stephania
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
3.876
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.699
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
1.897
Admet Ext Ppb
-7.83132
Drug Likeness
0.901
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
1
Es Count Dss C
2
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
23
Num Ring Bonds
20
Organic Count
24
Rad Of Gyration
2.41663
Shadow Xyfrac
0.58454
Shadow Xzfrac
0.59534
Shadow Yzfrac
0.66216
Strain Energy
19.09
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
329.163
Molecular Sasa
509.777
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.389
Shadow Ylength
9.08472
Shadow Zlength
7.2487
Admet Bbb Level
2
Isomeric Smiles
CN1CC[C@@]23[C@@]1(CCC4=C2C(=C(C=C4)OC)O)C=C(C(=O)C3)OC
Molecular Savol
443.462
Molecule Weight
158.25
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.81851
Admet Solubility
-3.591
Canonical Smiles
CN1CCC23C1(CCC4=C2C(=C(C=C4)OC)O)C=C(C(=O)C3)OC
Herb Alias Names
15444-26-5Hasubanan-6-one, 7,8-didehydro-4-hydroxy-3,7-dimethoxy-17-methyl-(1S,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one3-Hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one(1S,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo(8.4.3.01,10.02,7)heptadeca-2(7),3,5,11-tetraen-13-one
Minimized Energy
20.15
Molecular Weight
329.160
Molecular Volume
273.71
Molecular Weight
329.39
Molecule Formula
C19H23NO4
Num Macro Chains
0
Molecular Formula
C19H23NO4
Molecular Formula
C19H23NO4
Molecular Formula
C19H23NO4
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
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.001
Admet Ext Hepatotoxic
-10.1902
Admet Unknown Alog P98
0
Molecular Surface Area
341.18
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
12.3771
Fda Maximum Daily Dose (Fdamdd)
0.904
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.1334
Admet Ext Ppb Applicability#Mdpvalue
0.037531
Molecular Fractional Polar Surface Area
0.172
Admet Ext Hepatotoxic Applicability#Md
10.4811
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.028243
Quantitative Estimate Of Drug Likeness（Qed）
0.901