ITCMDBv1
IngredientID 15288

Corynoloxine

C21H19NO5

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Herb: 3Ingredient: 1Target: 12Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15288
Core Entity Id
20159
Source Entity Count
1
Preferred Name
Corynoloxine
Name En
Pubchem Id
101324793
Smiles Canonical
CN1[C@H]2c3cc4c(cc3C[C@H]3O[C@H]1c1c(ccc5c1OCO5)[C@@]23C)OCO4
Molecular Formula
C21H19NO5
Molecular Weight
365.3850
Inchikey
MARJZNJEWWKEKF-CZGNIMDHSA-N
Inchi
InChI=1S/C21H19NO5/c1-21-12-3-4-13-18(26-9-23-13)17(12)20-22(2)19(21)11-7-15-14(24-8-25-15)5-10(11)6-16(21)27-20/h3-5,7,16,19-20H,6,8-9H2,1-2H3/t16-,19+,20-,21-/m0/s1
Isomeric Smiles
C[C@]12[C@@H]3CC4=CC5=C(C=C4[C@H]1N([C@@H](O3)C6=C2C=CC7=C6OCO7)C)OCO5
Cas Id
31470-65-2
Ob Score
38.1160
Mol Logp
3.0419
Num H Donors
0
Num H Acceptors
6
Num Rotatable Bonds
0
Drug Likeness
0.7150
Polar Surface Area
49.3900
Molecular Volume
280.9100
Alogp
3.1590

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Corynoloxin (e)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Corynoloxin(e)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Corynoloxin(e)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Corynoloxine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Corynoloxine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
紫花鱼灯草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI HUA YU DENG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Incised CorydaIis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Incised Corydalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo(12.10.1.02,10.04,8.012,24.015,23.016,20)pentacosa-2,4(8),9,15(23),16(20),21-hexaene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo(12.10.1.02,10.04,8.012,24.015,23.016,20)pentacosa-2,4(8),9,15(23),16(20),21-hexaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
31470-65-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
31470-65-2
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201318086
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201318086
Role
alias
Source
itcmdb_public
Preferred
No
Name
corynoloxine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Corynoloxin (e)Corynoloxin(e)紫花鱼灯草ZI HUA YU DENG CAOIncised CorydaIisIncised Corydalis(1R,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo(12.10.1.02,10.04,8.012,24.015,23.016,20)pentacosa-2,4(8),9,15(23),16(20),21-hexaene31470-65-2DTXSID201318086

Cross References

Trusted external identifiers retained for this final record.

Cas
31470-65-2
Herb
HBIN021573HBIN021574
Npass
NPC101761
Tcmid
308144117
Tcmsp
MOL004199
Sym Map
SMIT06161
Pub Chem
101324793146167748
Tcmbank
TCMBANKIN016773TCMBANKIN035197TCMBANKIN037979
Etcm Ingredient
Corynoloxin (e)Corynoloxine
Itcmdb Generated
ITX-INGREDIENT-2E57ED3E5462ITX-INGREDIENT-68050C03FA92ITX-INGREDIENT-86C9A2022B23

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.94007
Jx
1.43573
Jy
1.50925
Bic
0.74546
Cic
0.81481
Phi
2.68416
Sic
0.82863
Log D
1.606
Sc 0
27
Sc 1
33
Sc 2
54
Type
Other ingredients
Alog P
3.159
Chi 0
17.9135
Chi 1
13.1588
Chi 2
13.0455
In Ch I
InChI=1S/C21H19NO5/c1-21-12-3-4-13-18(26-9-23-13)17(12)20-22(2)19(21)11-7-15-14(24-8-25-15)5-10(11)6-16(21)27-20/h3-5,7,16,19-20H,6,8-9H2,1-2H3/t16-,19+,20-,21-/m0/s1
Mol Wt
365.3850000000002
Pmi X
123.248
Cas Id
31470-65-2
Energy
89.34
Sc 3 C
16
Sc 3 P
87
Smiles
c1([H])c([H])c([C@](C([H])([H])[H])([C@]([H])(O2)C([H])([H])c(c([H])c(OC([H])([H])O3)c3c4[H])c45)[C@@]5([H])N6C([H])([H])[H])c([C@]26[H])c(OC([H])([H])O7)c17
Zagreb
174
Chi 3 C
2.33311
Chi 3 P
12.866
Chi V 0
15.1512
Chi V 1
9.38809
Chi V 2
8.19677
Kappa 1
16.7603
Kappa 2
5.5727
Kappa 3
1.97859
Mol Log P
3.041900000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
94.87
Chi 3 Ch
0
Dipole X
-1.23769
Dipole Y
0.26937
Dipole Z
0.37492
Iac Mean
1.51141
In Ch Ikey
MARJZNJEWWKEKF-CZGNIMDHSA-N
Is Chiral
0
Ob Score
38.11638.11623538.11623536
Suppress
0
Tcm Name
紫花鱼灯草
Admet Bbb
0.063
Chi V 3 C
1.44587
Chi V 3 P
7.04648
Es Sum D O
0
Es Sum T N
0
E Adj Equ
507.877
E Adj Mag
729.528
Hba Count
5
Hbd Count
0
Iac Total
69.5249
Jurs Rasa
0.76071
Jurs Rncg
0.1632
Jurs Rncs
2.93777
Jurs Rpcg
0.14468
Jurs Rpcs
7.30329
Jurs Rpsa
0.23928
Jurs Sasa
501.015
Jurs Tasa
381.128
Jurs Tpsa
119.887
Num Atoms
27
Num Bonds
33
Num Rings
7
Shadow Xy
76.248
Shadow Xz
69.0224
Shadow Yz
38.1079
Shadow Nu
2.1976
Tcm Name2
ZI HUA YU DENG CAO
V Adj Equ
319.486
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/1665.mol2/TCM_database/2007_3d_all/04117.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.32098
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
29.333
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.1608
Kappa 2 Am
4.78024
Kappa 3 Am
1.64301
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
5
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.566
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
8.41
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
4.462
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.334
Jurs Dpsa 1
-131.963
Jurs Dpsa 3
65.7435
Jurs Fnsa 1
0.63169
Jurs Fnsa 2
-1.37053
Jurs Fnsa 3
-0.08841
Jurs Fpsa 1
0.3683
Jurs Fpsa 2
0.40375
Jurs Fpsa 3
0.04281
Jurs Pnsa 1
316.489
Jurs Pnsa 2
-686.654
Jurs Pnsa 3
-44.2916
Jurs Ppsa 1
184.526
Jurs Ppsa 3
21.4519
Jurs Wnsa 1
158.566
Jurs Wnsa 2
-344.024
Jurs Wnsa 3
-22.1908
Jurs Wpsa 1
92.4503
Jurs Wpsa 3
10.7477
Num Pi Bonds
0
Tcm Name En
Incised CorydaIisIncised Corydalis
Admet Psa 2 D
48.002
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.444
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.197
Es Sum Sss Nh
0
Es Sum Ssss C
-0.167
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
3.159
Admet Ext Ppb
-0.619015
Drug Likeness
0.715
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
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
19
Num Ring Bonds
31
Organic Count
27
Rad Of Gyration
4.09833
Shadow Xyfrac
0.60635
Shadow Xzfrac
0.61603
Shadow Yzfrac
0.66598
Strain Energy
46.57
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
365.126
Molecular Sasa
511.6
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.6916
Shadow Ylength
8.01364
Shadow Zlength
7.14032
Admet Bbb Level
1
Isomeric Smiles
C[C@]12[C@@H]3CC4=CC5=C(C=C4[C@H]1N([C@@H](O3)C6=C2C=CC7=C6OCO7)C)OCO5
Molecular Savol
449.769
Molecule Weight
365.41
Num Atom Classes
27
Num Bridge Bonds
13
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.34067
Admet Solubility
-5.818
Canonical Smiles
CC12C3CC4=CC5=C(C=C4C1N(C(O3)C6=C2C=CC7=C6OCO7)C)OCO5
Herb Alias Names
31470-65-2(1R,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo(12.10.1.02,10.04,8.012,24.015,23.016,20)pentacosa-2,4(8),9,15(23),16(20),21-hexaene(1R,14S,24R)-24,25-dimethyl-5,7,13,17,19-pentaoxa-25-azaheptacyclo[12.10.1.02,10.04,8.012,24.015,23.016,20]pentacosa-2,4(8),9,15(23),16(20),21-hexaeneDTXSID201318086
Minimized Energy
42.77
Molecular Weight
365.130
Molecular Volume
280.91
Molecular Weight
365.379365.38
Num Macro Chains
0
Molecular Formula
C21H19NO5
Molecular Formula
C21H19NO5
Molecular Formula
C21H19NO5
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
41.93
Num Bridge Head Atoms
4
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.841
Admet Ext Hepatotoxic
-0.350487
Admet Unknown Alog P98
0
Molecular Surface Area
322.97
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
49.39
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.081
Admet Ext Ppb Applicability#Md
12.4428
Fda Maximum Daily Dose (Fdamdd)
0.9640.983
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.1128
Admet Ext Ppb Applicability#Mdpvalue
0.031395
Molecular Fractional Polar Surface Area
0.152
Admet Ext Hepatotoxic Applicability#Md
11.6921
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000547
Quantitative Estimate Of Drug Likeness（Qed）
0.715