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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26818
- Core Entity Id
- 33001
- Source Entity Count
- 1
- Preferred Name
- Muramine
- Name En
- Pubchem Id
- 288122
- Smiles Canonical
- CN1CCC2=CC(=C(C=C2C(=O)CC3=C(C1)C(=C(C=C3)OC)OC)OC)OC
- Molecular Formula
- C22H27NO5
- Molecular Weight
- 385.4600
- Inchikey
- HUIJAZQRYSCNED-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H27NO5/c1-23-9-8-15-11-20(26-3)21(27-4)12-16(15)18(24)10-14-6-7-19(25-2)22(28-5)17(14)13-23/h6-7,11-12H,8-10,13H2,1-5H3
- Isomeric Smiles
- CN1CCC2=CC(=C(C=C2C(=O)CC3=C(C1)C(=C(C=C3)OC)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.1343
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8060
- Polar Surface Area
- 57.2300
- Molecular Volume
- 328.5900
- Alogp
- 3.3510
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Muramine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Muramine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Muramine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
muramine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2292-20-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
2292-20-8
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,10,11-tetramethoxy-6-methyl-5,7,8,14-tetrahydrobenzo[e][2]benzazecin-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,10,11-tetramethoxy-6-methyl-5,7,8,14-tetrahydrobenzo[e][2]benzazecin-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,8,14-Tetrahydro-3,4,10,11-tetramethoxy-6-methyldibenz[c,g]azecin-13(6H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,8,14-Tetrahydro-3,4,10,11-tetramethoxy-6-methyldibenz[c,g]azecin-13(6H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Cryptopalmatine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cryptopalmatine
Role
alias
Source
HERB_v2
Preferred
No
Name
EL76JUL1BM
Role
alias
Source
itcmdb_public
Preferred
No
Name
EL76JUL1BM
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 148827
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC148827
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-EL76JUL1BM
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-EL76JUL1BM
Role
alias
Source
itcmdb_public
Preferred
No
Name
黑水野罂粟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HEI SHUI YE YING SU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Amur Poppy
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2292-20-83,4,10,11-tetramethoxy-6-methyl-5,7,8,14-tetrahydrobenzo[e][2]benzazecin-13-one5,7,8,14-Tetrahydro-3,4,10,11-tetramethoxy-6-methyldibenz[c,g]azecin-13(6H)-oneCryptopalmatineEL76JUL1BMNSC 148827NSC148827UNII-EL76JUL1BM黑水野罂粟HEI SHUI YE YING SUAmur Poppy
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035951
Npass
NPC153631
Tcmid
15071
Pub Chem
288122
Tcmbank
TCMBANKIN028935TCMBANKIN051415
Etcm Ingredient
Muramine
Itcmdb Generated
ITX-INGREDIENT-0B45696DF25DITX-INGREDIENT-2146F590C34E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.60701
Jx
2.03936
Jy
2.14413
Bic
0.69239
Cic
1.20034
Phi
6.59032
Sic
0.75031
Log D
3.35
Sc 0
28
Sc 1
30
Sc 2
42
Alog P
3.351
Chi 0
20.2588
Chi 1
13.5151
Chi 2
11.6049
In Ch I
InChI=1S/C22H27NO5/c1-23-9-8-15-11-20(26-3)21(27-4)12-16(15)18(24)10-14-6-7-19(25-2)22(28-5)17(14)13-23/h6-7,11-12H,8-10,13H2,1-5H3
Mol Wt
385.4600000000001
Pmi X
200.561
Energy
75.02
Sc 3 C
10
Sc 3 P
58
Smiles
CN1CCC2=CC(=C(C=C2C(=O)CC3=C(C1)C(=C(C=C3)OC)OC)OC)OC
Zagreb
144
Chi 3 C
1.76595
Chi 3 P
10.2765
Chi V 0
17.1263
Chi V 1
9.21288
Chi V 2
6.89082
Kappa 1
22.68
Kappa 2
10.3469
Kappa 3
5.02378
Mol Log P
3.134300000000002
Sc 3 Ch
0
Alog P Mr
108.887
Chi 3 Ch
0
Dipole X
-0.45674
Dipole Y
1.75688
Dipole Z
0.5935
Iac Mean
1.45228
In Ch Ikey
HUIJAZQRYSCNED-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
黑水野罂粟
Admet Bbb
-0.01
Chi V 3 C
0.88826
Chi V 3 P
5.19712
Es Sum D O
13.207
Es Sum T N
0
E Adj Equ
402.749
E Adj Mag
536.955
Hba Count
5
Hbd Count
0
Iac Total
79.8757
Jurs Rasa
0.84197
Jurs Rncg
0.15738
Jurs Rncs
1.65262
Jurs Rpcg
0.19592
Jurs Rpcs
0.75713
Jurs Rpsa
0.15802
Jurs Sasa
586.048
Jurs Tasa
493.438
Jurs Tpsa
92.6097
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
110.092
Shadow Xz
54.8335
Shadow Yz
36.684
Shadow Nu
3.14126
Tcm Name2
HEI SHUI YE YING SU
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/6056.mol2
Reference
1, 321
Chi V 3 Ch
0
Dipole Mag
1.90984
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
21.904
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.6393
Kappa 2 Am
8.94065
Kappa 3 Am
4.18991
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.506
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.137
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.05
Es Sum S Ch3
8.496
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.219
Jurs Dpsa 1
101.336
Jurs Dpsa 3
49.2418
Jurs Fnsa 1
0.41354
Jurs Fnsa 2
-0.91066
Jurs Fnsa 3
-0.05791
Jurs Fpsa 1
0.58645
Jurs Fpsa 2
0.50027
Jurs Fpsa 3
0.02612
Jurs Pnsa 1
242.356
Jurs Pnsa 2
-533.685
Jurs Pnsa 3
-33.9331
Jurs Ppsa 1
343.692
Jurs Ppsa 3
15.3087
Jurs Wnsa 1
142.032
Jurs Wnsa 2
-312.765
Jurs Wnsa 3
-19.8864
Jurs Wpsa 1
201.42
Jurs Wpsa 3
8.97161
Num Pi Bonds
0
Tcm Name En
Amur Poppy
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
2.478
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
3.351
Admet Ext Ppb
1.42842
Drug Likeness
0.806
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
1
Es Count S Ch3
5
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
27
Num Ring Bonds
20
Organic Count
28
Rad Of Gyration
3.53122
Shadow Xyfrac
0.64236
Shadow Xzfrac
0.67596
Shadow Yzfrac
0.67236
Strain Energy
47.56
Es Count Ss Ch2
4
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
385.189
Molecular Sasa
627.42
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
15.963
Shadow Ylength
10.7365
Shadow Zlength
5.0817
Admet Bbb Level
2
Isomeric Smiles
CN1CCC2=CC(=C(C=C2C(=O)CC3=C(C1)C(=C(C=C3)OC)OC)OC)OC
Molecular Savol
546.295
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.105409
Admet Solubility
-4.76
Canonical Smiles
CN1CCC2=CC(=C(C=C2C(=O)CC3=C(C1)C(=C(C=C3)OC)OC)OC)OC
Herb Alias Names
Cryptopalmatine2292-20-8EL76JUL1BMUNII-EL76JUL1BMNSC 148827NSC1488275,7,8,14-Tetrahydro-3,4,10,11-tetramethoxy-6-methyldibenz[c,g]azecin-13(6H)-oneNSC-1488273,4,10,11-tetramethoxy-6-methyl-5,7,8,14-tetrahydrobenzo[e][2]benzazecin-13-one
Minimized Energy
27.46
Molecular Weight
385.190
Molecular Volume
328.59
Molecular Weight
385.5 g/mol
Num Macro Chains
0
Molecular Formula
C22H27NO5
Molecular Formula
C22H27NO5
Molecular Formula
C22H27NO5
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
62.7385
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.507
Admet Ext Hepatotoxic
-5.31317
Admet Unknown Alog P98
0
Molecular Surface Area
426.17
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
0.099
Admet Ext Ppb Applicability#Md
8.94563
Fda Maximum Daily Dose (Fdamdd)
0.111
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.6606
Admet Ext Ppb Applicability#Mdpvalue
0.997442
Molecular Fractional Polar Surface Area
0.134
Admet Ext Hepatotoxic Applicability#Md
9.5646
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6.2e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.20802
Quantitative Estimate Of Drug Likeness（Qed）
0.806