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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15550
- Core Entity Id
- 20452
- Source Entity Count
- 1
- Preferred Name
- Cularimine
- Name En
- Pubchem Id
- 442211
- Smiles Canonical
- COC1=C2C3=C(CCNC3CC4=CC(=C(C=C4O2)OC)OC)C=C1
- Molecular Formula
- C19H21NO4
- Molecular Weight
- 327.3800
- Inchikey
- KTKYPZQQXSZXCE-ZDUSSCGKSA-N
- Inchi
- InChI=1S/C19H21NO4/c1-21-14-5-4-11-6-7-20-13-8-12-9-16(22-2)17(23-3)10-15(12)24-19(14)18(11)13/h4-5,9-10,13,20H,6-8H2,1-3H3/t13-/m0/s1
- Isomeric Smiles
- COC1=C2C3=C(CCN[C@H]3CC4=CC(=C(C=C4O2)OC)OC)C=C1
- Cas Id
- Ob Score
- Mol Logp
- 3.2476
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.9380
- Polar Surface Area
- 48.9500
- Molecular Volume
- 264.7900
- Alogp
- 3.0560
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cularimine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cularimine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cularimine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(10S)-5,6,17-trimethoxy-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
Role
alias
Source
HERB_v2
Preferred
No
Name
(10S)-5,6,17-trimethoxy-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
479-42-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
479-42-5
Role
alias
Source
HERB_v2
Preferred
No
Name
C09410
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09410
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3957
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3957
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30331773
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30331773
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106274
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106274
Role
alias
Source
itcmdb_public
Preferred
No
Name
繸毛荷包牡丹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SUI MAO HE BAO MU DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wild Bleedingheart
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(10S)-5,6,17-trimethoxy-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene479-42-5C09410CHEBI:3957DTXSID30331773Q27106274繸毛荷包牡丹SUI MAO HE BAO MU DANWild Bleedingheart
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021895
Npass
NPC253672
Tcmid
4351
Pub Chem
442211
Tcmbank
TCMBANKIN005967TCMBANKIN052723
Itcmdb Generated
ITX-INGREDIENT-D136E464DD6A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37581
Jx
1.83402
Jy
1.92832
Bic
0.66922
Cic
1.20914
Phi
4.11727
Sic
0.73627
Log D
1.848
Sc 0
24
Sc 1
27
Sc 2
39
Alog P
3.056
Chi 0
16.6814
Chi 1
11.745
Chi 2
10.2376
In Ch I
InChI=1S/C19H21NO4/c1-21-14-5-4-11-6-7-20-13-8-12-9-16(22-2)17(23-3)10-15(12)24-19(14)18(11)13/h4-5,9-10,13,20H,6-8H2,1-3H3/t13-/m0/s1
Mol Wt
327.3800000000001
Pmi X
210.962
Energy
51.83
Sc 3 C
9
Sc 3 P
57
Smiles
COC1=C2C3=C(CCNC3CC4=CC(=C(C=C4O2)OC)OC)C=C1
Zagreb
132
Chi 3 C
1.41386
Chi 3 P
9.5445
Chi V 0
14.1411
Chi V 1
8.107
Chi V 2
6.04755
Kappa 1
17.4156
Kappa 2
7.31886
Kappa 3
3.12834
Mol Log P
3.247600000000002
Sc 3 Ch
0
Alog P Mr
91.225
Chi 3 Ch
0
Dipole X
-0.46241
Dipole Y
-1.58897
Dipole Z
0.0518
Iac Mean
1.47075
In Ch Ikey
KTKYPZQQXSZXCE-ZDUSSCGKSA-N
Is Chiral
0
Tcm Name
繸毛荷包牡丹
Admet Bbb
0.023
Chi V 3 C
0.66508
Chi V 3 P
4.80645
Es Sum D O
0
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
4
Hbd Count
1
Iac Total
66.1841
Jurs Rasa
0.84015
Jurs Rncg
0.18876
Jurs Rncs
3.51926
Jurs Rpcg
0.16793
Jurs Rpcs
1.13571
Jurs Rpsa
0.15984
Jurs Sasa
501.363
Jurs Tasa
421.222
Jurs Tpsa
80.1416
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
90.3891
Shadow Xz
43.1873
Shadow Yz
36.6203
Shadow Nu
2.60525
Tcm Name2
SUI MAO HE BAO MU DAN
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/1752.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.65569
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
22.731
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.7494
Kappa 2 Am
6.27416
Kappa 3 Am
2.58296
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
1
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.028
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
7.342
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
4.954
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.607
Es Sum Sss N
0
Jurs Dpsa 1
3.42644
Jurs Dpsa 3
42.2288
Jurs Fnsa 1
0.49658
Jurs Fnsa 2
-0.91144
Jurs Fnsa 3
-0.06043
Jurs Fpsa 1
0.50341
Jurs Fpsa 2
0.35158
Jurs Fpsa 3
0.0238
Jurs Pnsa 1
248.968
Jurs Pnsa 2
-456.959
Jurs Pnsa 3
-30.293
Jurs Ppsa 1
252.395
Jurs Ppsa 3
11.9358
Jurs Wnsa 1
124.824
Jurs Wnsa 2
-229.102
Jurs Wnsa 3
-15.1878
Jurs Wpsa 1
126.542
Jurs Wpsa 3
5.98419
Num Pi Bonds
0
Tcm Name En
Wild Bleedingheart
Admet Psa 2 D
48.53
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
2.795
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.206
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
3.056
Admet Ext Ppb
-1.80439
Drug Likeness
0.938
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
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
21
Organic Count
24
Rad Of Gyration
3.15188
Shadow Xyfrac
0.68936
Shadow Xzfrac
0.73655
Shadow Yzfrac
0.72762
Strain Energy
35.13
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
327.147
Molecular Sasa
539.062
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3595
Shadow Ylength
10.6088
Shadow Zlength
4.74404
Admet Bbb Level
1
Isomeric Smiles
COC1=C2C3=C(CCN[C@H]3CC4=CC(=C(C=C4O2)OC)OC)C=C1
Molecular Savol
471.148
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.50536
Admet Solubility
-4.876
Canonical Smiles
COC1=C2C3=C(CCNC3CC4=CC(=C(C=C4O2)OC)OC)C=C1
Herb Alias Names
479-42-5(10S)-5,6,17-trimethoxy-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaeneC09410CHEBI:3957DTXSID30331773Q27106274
Minimized Energy
16.7
Molecular Volume
264.79
Molecular Weight
327.4 g/mol
Num Macro Chains
0
Molecular Formula
C19H21NO4
Molecular Formula
C19H21NO4
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
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
3
Molecular Polar Sasa
55.8615
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.346
Admet Ext Hepatotoxic
0.671487
Admet Unknown Alog P98
0
Molecular Surface Area
329.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
48.95
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.103
Admet Ext Ppb Applicability#Md
8.37057
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.1732
Admet Ext Ppb Applicability#Mdpvalue
0.999869
Molecular Fractional Polar Surface Area
0.148
Admet Ext Hepatotoxic Applicability#Md
8.41593
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.015963
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.741875