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Herb: 7Ingredient: 1Reference: 4Target: 12Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12276
- Core Entity Id
- 16813
- Source Entity Count
- 1
- Preferred Name
- Berlambine
- Name En
- Pubchem Id
- 11066
- Smiles Canonical
- COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2=O)OCO5)OC
- Molecular Formula
- C20H17NO5
- Molecular Weight
- 351.3580
- Inchikey
- ZHYQCBCBTQWPLC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H17NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,7-9H,5-6,10H2,1-2H3
- Isomeric Smiles
- COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2=O)OCO5)OC
- Cas Id
- 549-21-3
- Ob Score
- 36.6809
- Mol Logp
- 2.9705
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7100
- Polar Surface Area
- 57.2300
- Molecular Volume
- 269.9400
- Alogp
- 2.4910
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Berlambine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Berlambine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Berlambine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Berlambine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Berlambine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-27-00-06654 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
549-21-3
Role
alias
Source
HERB_v2
Preferred
No
Name
549-21-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
549-21-3
Role
alias
Source
TCMBank
Preferred
No
Name
8-BERBINONE, 13,13a-DIDEHYDRO-9,10-DIMETHOXY-2,3-(METHYLENEDIOXY)-
Role
alias
Source
TCMBank
Preferred
No
Name
8-BERBINONE, 13,13a-DIDEHYDRO-9,10-DIMETHOXY-2,3-(METHYLENEDIOXY)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-BERBINONE, 13,13a-DIDEHYDRO-9,10-DIMETHOXY-2,3-(METHYLENEDIOXY)-
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Oxyberberine
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Oxyberberine
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Oxyberberine
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Dimethoxy-2,3-(methylenedioxy)-13,13a-didehydro-8-berbinone
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0339209
Role
alias
Source
TCMBank
Preferred
No
Name
JKL 1073A
Role
alias
Source
HERB_v2
Preferred
No
Name
JKL-1073A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ketoberberine
Role
alias
Source
HERB_v2
Preferred
No
Name
Ketoberberine
Role
alias
Source
TCMBank
Preferred
No
Name
Ketoberberine
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC93138
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC93138
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC93138
Role
alias
Source
TCMBank
Preferred
No
Name
Oxyberberin
Role
alias
Source
TCMBank
Preferred
No
Name
Oxyberberin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxyberberin
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxyberberine
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxyberberine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxyberberine
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick_92
Role
alias
Source
TCMBank
Preferred
No
Name
小蘗;小檗;马尾连
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO BO;MA WEI LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Amur Barberry;Amur Barberry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-27-00-06654 (Beilstein Handbook Reference)549-21-38-BERBINONE, 13,13a-DIDEHYDRO-9,10-DIMETHOXY-2,3-(METHYLENEDIOXY)-8-Oxyberberine9,10-Dimethoxy-2,3-(methylenedioxy)-13,13a-didehydro-8-berbinoneBRN 0339209JKL 1073AJKL-1073AKetoberberineNSC93138OxyberberinOxyberberinePrestwick_92小蘗;小檗;马尾连XIAO BO;MA WEI LIANAmur Barberry;Amur Barberry
Cross References
Trusted external identifiers retained for this final record.
Cas
549-21-3
Herb
HBIN017927HBIN038475
Npass
NPC116007
Tcmid
16430
Tcmsp
MOL002904
Sym Map
SMIT05065SMIT17058
Tcm Id
11160
Pub Chem
11066
Tcmbank
TCMBANKIN061655TCMBANKIN051441
Etcm Ingredient
BerlambineOxyberberine
Itcmdb Generated
ITX-INGREDIENT-65C9997A63D1ITX-INGREDIENT-120568176177ITX-INGREDIENT-A23C75D28097
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.90217
Jx
1.65081
Jy
1.73522
Bic
0.74356
Cic
0.79826
Phi
3.47878
Sic
0.83017
Log D
2.491
Sc 0
26
Sc 1
30
Sc 2
45
Type
Other ingredients
Alog P
2.491
Chi 0
17.8361
Chi 1
12.707
Chi 2
11.5015
In Ch I
InChI=1S/C20H17NO5/c1-23-15-4-3-12-7-14-13-9-17-16(25-10-26-17)8-11(13)5-6-21(14)20(22)18(12)19(15)24-2/h3-4,7-9H,5-6,10H2,1-2H3
Mol Wt
351.3580000000001
Pmi X
137.362
Cas Id
549-21-3
Energy
51.37
Sc 3 C
11
Sc 3 P
68
Smiles
COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2=O)OCO5)OC
Zagreb
150
Chi 3 C
1.68122
Chi 3 P
10.9787
Chi V 0
14.4965
Chi V 1
8.42419
Chi V 2
6.36428
Kappa 1
18.0556
Kappa 2
7.11111
Kappa 3
2.86505
Mol Log P
2.970500000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
95.52
Chi 3 Ch
0
Dipole X
0.87362
Dipole Y
-2.4369
Dipole Z
-0.05393
Iac Mean
1.5301
In Ch Ikey
ZHYQCBCBTQWPLC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
36.68090136.6809014436.681
Suppress
0
Tcm Name
小蘗;小檗;马尾连
Admet Bbb
-0.276
Chi V 3 C
0.73712
Chi V 3 P
5.09898
Es Sum D O
13.235
Es Sum T N
0
E Adj Equ
422.096
E Adj Mag
584.267
Hba Count
5
Hbd Count
0
Iac Total
65.7943
Jurs Rasa
0.79424
Jurs Rncg
0.1673
Jurs Rncs
1.75678
Jurs Rpcg
0.23329
Jurs Rpcs
1.85948
Jurs Rpsa
0.20575
Jurs Sasa
514.832
Jurs Tasa
408.904
Jurs Tpsa
105.929
Num Atoms
26
Num Bonds
30
Num Rings
5
Shadow Xy
95.6675
Shadow Xz
49.5031
Shadow Yz
26.7306
Shadow Nu
3.94671
Tcm Name2
XIAO BO;MA WEI LIAN
V Adj Equ
292.241
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/6543.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.58931
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
21.821
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.7222
Kappa 2 Am
5.75292
Kappa 3 Am
2.2063
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.694
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.051
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.026
Es Sum Dss C
0.811
Es Sum S Ch3
3.12
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.8
Jurs Dpsa 1
-9.0765
Jurs Dpsa 3
54.0415
Jurs Fnsa 1
0.50881
Jurs Fnsa 2
-1.05402
Jurs Fnsa 3
-0.0672
Jurs Fpsa 1
0.49118
Jurs Fpsa 2
0.53309
Jurs Fpsa 3
0.03777
Jurs Pnsa 1
261.954
Jurs Pnsa 2
-542.639
Jurs Pnsa 3
-34.5928
Jurs Ppsa 1
252.878
Jurs Ppsa 3
19.4487
Jurs Wnsa 1
134.863
Jurs Wnsa 2
-279.368
Jurs Wnsa 3
-17.8095
Jurs Wpsa 1
130.19
Jurs Wpsa 3
10.0128
Num Pi Bonds
0
Tcm Name En
Amur Barberry;Amur Barberry
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
1.604
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
6
Num H Donors
0
Admet Alog P98
2.491
Admet Ext Ppb
5.0891
Drug Likeness
0.71
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
1
Es Count Dss C
2
Es Count S Ch3
2
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
17
Num Ring Bonds
25
Organic Count
26
Rad Of Gyration
4.27438
Shadow Xyfrac
0.6909
Shadow Xzfrac
0.76964
Shadow Yzfrac
0.7619
Strain Energy
37.78
Es Count Ss Ch2
3
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
351.111
Molecular Sasa
535.65
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.9327
Shadow Ylength
8.69068
Shadow Zlength
4.03695
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2=O)OCO5)OC
Molecular Savol
473.996
Molecule Weight
351.38
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.85713
Admet Solubility
-4.514
Canonical Smiles
COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2=O)OCO5)OC
Herb Alias Names
Oxyberberine549-21-38-OxyberberineOxyberberinKetoberberineJKL 1073AJKL-1073A8-BERBINONE, 13,13a-DIDEHYDRO-9,10-DIMETHOXY-2,3-(METHYLENEDIOXY)-NSC93138
Minimized Energy
13.59
Molecular Weight
351.110
Molecular Volume
269.94
Molecular Weight
351.35
Molecule Formula
C20H17NO5
Num Macro Chains
0
Molecular Formula
C20H17NO5
Molecular Formula
C20H17NO5
Molecular Formula
C20H17NO5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
62.7385
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.309
Admet Ext Hepatotoxic
-0.252035
Admet Unknown Alog P98
0
Molecular Surface Area
333.22
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
6
Molecular Polar Surface Area
57.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.117
Admet Ext Ppb Applicability#Md
11.2192
Fda Maximum Daily Dose (Fdamdd)
0.909
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.5568
Admet Ext Ppb Applicability#Mdpvalue
0.374991
Molecular Fractional Polar Surface Area
0.171
Admet Ext Hepatotoxic Applicability#Md
10.2832
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.046856
Quantitative Estimate Of Drug Likeness（Qed）
0.710