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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27919
- Core Entity Id
- 34217
- Source Entity Count
- 1
- Preferred Name
- Norisocorydine
- Name En
- Pubchem Id
- 12313549
- Smiles Canonical
- COC1=C(C2=C(CC3C4=C2C(=C(C=C4CCN3)OC)OC)C=C1)O
- Molecular Formula
- C19H21NO4
- Molecular Weight
- 327.3800
- Inchikey
- OHDQLTAYHMLRBA-LBPRGKRZSA-N
- Inchi
- InChI=1S/C19H21NO4/c1-22-13-5-4-10-8-12-15-11(6-7-20-12)9-14(23-2)19(24-3)17(15)16(10)18(13)21/h4-5,9,12,20-21H,6-8H2,1-3H3/t12-/m0/s1
- Isomeric Smiles
- COC1=C(C2=C(C[C@H]3C4=C2C(=C(C=C4CCN3)OC)OC)C=C1)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8279
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.9080
- Polar Surface Area
- 59.9500
- Molecular Volume
- 261.7000
- Alogp
- 2.7720
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Norisocorydine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Norisocorydine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Norisocorydine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Norisocorydine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
norisocorydine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-norisocorydine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-norisocorydine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6as)-Norisocorydine
Role
alias
Source
HERB_v2
Preferred
No
Name
(6as)-Norisocorydine
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,15,16-TRIMETHOXY-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(17),2(7),3,5,13,15-HEXAEN-3-OL
Role
alias
Source
TCMBank
Preferred
No
Name
4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0
Role
alias
Source
TCMBank
Preferred
No
Name
475-70-7
Role
alias
Source
HERB_v2
Preferred
No
Name
475-70-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-Dibenzo(de,g)quinolin-11-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-Dibenzo(de,g)quinolin-11-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4JS4P60W6G
Role
alias
Source
itcmdb_public
Preferred
No
Name
4JS4P60W6G
Role
alias
Source
HERB_v2
Preferred
No
Name
6aalpha-Noraporphin-11-ol, 1,2,10-trimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
6aalpha-Noraporphin-11-ol, 1,2,10-trimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sanjoinine IB
Role
alias
Source
TCMBank
Preferred
No
Name
Sanjoinine IB
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sanjoinine IB
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4JS4P60W6G
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-4JS4P60W6G
Role
alias
Source
HERB_v2
Preferred
No
Name
{13,17}]heptadeca-1(16),2,4,6,13(17),14-hexaen-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
{2,7}.0
Role
alias
Source
TCMBank
Preferred
No
Name
有钩鹰爪;延胡索(元胡);延胡索
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YOU GOU YING ZHAO;YAN HU SUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Uncinate Tailgrape*;Yanhusuo
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-norisocorydine(6as)-Norisocorydine4,15,16-TRIMETHOXY-10-AZATETRACYCLO[7.7.1.0(2),?.0(1)(3),(1)?]HEPTADECA-1(17),2(7),3,5,13,15-HEXAEN-3-OL4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0475-70-74H-Dibenzo(de,g)quinolin-11-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-, (S)-4JS4P60W6G6aalpha-Noraporphin-11-ol, 1,2,10-trimethoxy-Sanjoinine IBUNII-4JS4P60W6G{13,17}]heptadeca-1(16),2,4,6,13(17),14-hexaen-3-ol{2,7}.0有钩鹰爪;延胡索(元胡);延胡索YOU GOU YING ZHAO;YAN HU SUOUncinate Tailgrape*;Yanhusuo
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037351
Npass
NPC192135
Tcmid
15754
Sym Map
SMIT16912
Tcm Id
2044020441
Pub Chem
12313549
Tcmbank
TCMBANKIN016055TCMBANKIN056791
Etcm Ingredient
Norisocorydine
Itcmdb Generated
ITX-INGREDIENT-EC8A00636760ITX-INGREDIENT-26DB8B6FDC7F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68872
Jx
2.04151
Jy
2.12789
Bic
0.73125
Cic
0.89624
Phi
3.90475
Sic
0.80452
Log D
1.57
Sc 0
24
Sc 1
27
Sc 2
40
Type
Other ingredients
Alog P
2.772
Chi 0
16.8446
Chi 1
11.6894
Chi 2
10.2598
In Ch I
InChI=1S/C19H21NO4/c1-22-13-5-4-10-8-12-15-11(6-7-20-12)9-14(23-2)19(24-3)17(15)16(10)18(13)21/h4-5,9,12,20-21H,6-8H2,1-3H3/t12-/m0/s1
Mol Wt
327.38
Pmi X
226.246
Energy
52.78
Sc 3 C
10
Sc 3 P
61
Smiles
COC1=C(C2=C(CC3C4=C2C(=C(C=C4CCN3)OC)OC)C=C1)O
Zagreb
134
Chi 3 C
1.49519
Chi 3 P
9.76169
Chi V 0
14.1027
Chi V 1
8.09501
Chi V 2
6.17126
Kappa 1
17.4156
Kappa 2
6.95749
Kappa 3
2.73152
Mol Log P
2.827900000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
91.814
Chi 3 Ch
0
Dipole X
-0.60697
Dipole Y
-0.40708
Dipole Z
0.17802
Iac Mean
1.47075
In Ch Ikey
OHDQLTAYHMLRBA-LBPRGKRZSA-N
Is Chiral
0
Suppress
0
Tcm Name
有钩鹰爪;延胡索(元胡);延胡索
Admet Bbb
-0.253
Chi V 3 C
0.72813
Chi V 3 P
5.05019
Es Sum D O
0
Es Sum T N
0
E Adj Equ
363.865
E Adj Mag
505.754
Hba Count
3
Hbd Count
2
Iac Total
66.1841
Jurs Rasa
0.83846
Jurs Rncg
0.18543
Jurs Rncs
4.49033
Jurs Rpcg
0.17623
Jurs Rpcs
1.10669
Jurs Rpsa
0.16153
Jurs Sasa
483.074
Jurs Tasa
405.039
Jurs Tpsa
78.0341
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
89.5067
Shadow Xz
44.4908
Shadow Yz
34.1984
Shadow Nu
2.79941
Tcm Name2
YOU GOU YING ZHAO;YAN HU SUO
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/6377.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.75219
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
10.791
Es Sum Ss O
16.56
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.7494
Kappa 2 Am
5.95031
Kappa 3 Am
2.24592
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
5.897
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
7.23
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
4.842
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.585
Es Sum Sss N
0
Jurs Dpsa 1
-30.4535
Jurs Dpsa 3
41.3008
Jurs Fnsa 1
0.53152
Jurs Fnsa 2
-1.02511
Jurs Fnsa 3
-0.06259
Jurs Fpsa 1
0.46847
Jurs Fpsa 2
0.30052
Jurs Fpsa 3
0.0229
Jurs Pnsa 1
256.764
Jurs Pnsa 2
-495.199
Jurs Pnsa 3
-30.2355
Jurs Ppsa 1
226.31
Jurs Ppsa 3
11.0653
Jurs Wnsa 1
124.036
Jurs Wnsa 2
-239.218
Jurs Wnsa 3
-14.606
Jurs Wpsa 1
109.324
Jurs Wpsa 3
5.34537
Num Pi Bonds
0
Tcm Name En
Uncinate Tailgrape*;Yanhusuo
Admet Psa 2 D
60.416
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.7
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.225
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
2.773
Admet Ext Ppb
-2.20096
Drug Likeness
0.908
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
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
20
Organic Count
24
Rad Of Gyration
2.99808
Shadow Xyfrac
0.657
Shadow Xzfrac
0.70149
Shadow Yzfrac
0.70272
Strain Energy
41.41
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
532.007
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.3247
Shadow Ylength
10.2242
Shadow Zlength
4.75981
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C2=C(C[C@H]3C4=C2C(=C(C=C4CCN3)OC)OC)C=C1)O
Molecular Savol
465.374
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.22543
Admet Solubility
-4.318
Canonical Smiles
COC1=C(C2=C(CC3C4=C2C(=C(C=C4CCN3)OC)OC)C=C1)O
Herb Alias Names
(+)-norisocorydineSanjoinine IB(6as)-NorisocorydineNorisocorydine, (+)-UNII-4JS4P60W6G475-70-74JS4P60W6G6aalpha-Noraporphin-11-ol, 1,2,10-trimethoxy-4H-Dibenzo(de,g)quinolin-11-ol, 5,6,6a,7-tetrahydro-1,2,10-trimethoxy-, (S)-
Minimized Energy
11.37
Molecular Weight
327.150
Molecular Volume
261.7
Molecular Weight
327.4 g/mol
Num Macro Chains
0
Molecular Formula
C19H21NO4
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
85.3323
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.102
Admet Ext Hepatotoxic
1.76657
Admet Unknown Alog P98
0
Molecular Surface Area
329.12
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
59.95
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.16
Admet Ext Ppb Applicability#Md
9.43571
Fda Maximum Daily Dose (Fdamdd)
0.903
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.9871
Admet Ext Ppb Applicability#Mdpvalue
0.981958
Molecular Fractional Polar Surface Area
0.182
Admet Ext Hepatotoxic Applicability#Md
9.43969
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.022673
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.254813
Quantitative Estimate Of Drug Likeness（Qed）
0.908