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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9150
- Core Entity Id
- 13336
- Source Entity Count
- 1
- Preferred Name
- 9-ethoxyaristololactam
- Name En
- Pubchem Id
- 195368
- Smiles Canonical
- CCOc1c2c3c(cc4c(c3c3cccc(OC)c13)OCO4)C(=O)N2
- Molecular Formula
- C19H15NO5
- Molecular Weight
- 337.3310
- Inchikey
- YFTVKUKOLZCKAN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H15NO5/c1-3-23-18-13-9(5-4-6-11(13)22-2)15-14-10(19(21)20-16(14)18)7-12-17(15)25-8-24-12/h4-7H,3,8H2,1-2H3,(H,20,21)
- Isomeric Smiles
- CCOC1=C2C3=C(C4=C1C(=CC=C4)OC)C5=C(C=C3C(=O)N2)OCO5
- Cas Id
- 122739-09-7
- Ob Score
- 68.0017
- Mol Logp
- 3.6947
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7380
- Polar Surface Area
- 66.0200
- Molecular Volume
- 246.6100
- Alogp
- 2.6850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
9-Ethoxy-aristololactam
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9-Ethoxyaristololactam
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
9-Ethoxyaristololactam
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
9-ethoxyaristololactam
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
9-ethoxyaristololactam
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
绵毛马兜铃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MIAN MAO MA DOU LING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wooly Dutchmanspipe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
12-ethoxy-14-methoxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(19),2(6),7,11,13(18),14,16-heptaen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-ethoxy-14-methoxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(19),2(6),7,11,13(18),14,16-heptaen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
122739-09-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
122739-09-7
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Ethoxy-aristololactam
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Ethoxy-aristololactam
Role
alias
Source
HERB_v2
Preferred
No
Name
Aristololactam, 9-ethoxy
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aristololactam, 9-ethoxy
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzo[f]-1,3-benzodioxolo[6,5,4-cd]indol-5(6H)-one, 7-ethoxy-8-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzo[f]-1,3-benzodioxolo[6,5,4-cd]indol-5(6H)-one, 7-ethoxy-8-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229040
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229040
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID5076179
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID5076179
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20153688
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20153688
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
9-Ethoxy-aristololactam绵毛马兜铃MIAN MAO MA DOU LINGWooly Dutchmanspipe12-ethoxy-14-methoxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(19),2(6),7,11,13(18),14,16-heptaen-9-one122739-09-7Aristololactam, 9-ethoxyBenzo[f]-1,3-benzodioxolo[6,5,4-cd]indol-5(6H)-one, 7-ethoxy-8-methoxy-CHEBI:229040DTXCID5076179DTXSID20153688
Cross References
Trusted external identifiers retained for this final record.
Cas
122739-09-7
Herb
HBIN014093HBIN014094
Npass
NPC37560
Tcmid
7393
Tcmsp
MOL005636
Sym Map
SMIT07362SMIT15320
Pub Chem
195368
Tcmbank
TCMBANKIN051934TCMBANKIN061272
Etcm Ingredient
9-Ethoxyaristololactam
Itcmdb Generated
ITX-INGREDIENT-976D6BD38523ITX-INGREDIENT-98280CF8C013
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.10346
Jx
1.99848
Jy
2.09776
Bic
0.78192
Cic
0.54039
Phi
3.10307
Sic
0.88363
Log D
2.685
Sc 0
25
Sc 1
29
Sc 2
44
Type
Other ingredients
Alog P
2.685
Chi 0
17.129
Chi 1
12.2407
Chi 2
11.0789
In Ch I
InChI=1S/C19H15NO5/c1-3-23-18-13-9(5-4-6-11(13)22-2)15-14-10(19(21)20-16(14)18)7-12-17(15)25-8-24-12/h4-7H,3,8H2,1-2H3,(H,20,21)
Mol Wt
337.3310000000001
Pmi X
247.485
Cas Id
122739-09-7
Energy
82.64
Sc 3 C
11
Sc 3 P
69
Smiles
c12c(OC([H])([H])O1)c3c(c(N([H])C4=O)c(OC([H])([H])C([H])([H])[H])c(c(OC([H])([H])[H])c([H])c([H])c5[H])c35)c4c2[H]
Zagreb
146
Chi 3 C
1.58278
Chi 3 P
10.4314
Chi V 0
13.7648
Chi V 1
8.07336
Chi V 2
5.882
Kappa 1
17.1225
Kappa 2
6.55785
Kappa 3
2.43982
Mol Log P
3.694700000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
89.596
Chi 3 Ch
0
Dipole X
-2.74281
Dipole Y
-4.42601
Dipole Z
0.00082
Iac Mean
1.54883
In Ch Ikey
YFTVKUKOLZCKAN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
68.0017360268.002
Suppress
0
Tcm Name
绵毛马兜铃
Admet Bbb
-0.366
Chi V 3 C
0.66528
Chi V 3 P
4.65474
Es Sum D O
12.541
Es Sum T N
0
E Adj Equ
406.645
E Adj Mag
568.43
Hba Count
5
Hbd Count
1
Iac Total
61.9535
Jurs Rasa
0.74501
Jurs Rncg
0.16792
Jurs Rncs
1.40342
Jurs Rpcg
0.21872
Jurs Rpcs
2.1131
Jurs Rpsa
0.25498
Jurs Sasa
491.146
Jurs Tasa
365.912
Jurs Tpsa
125.234
Num Atoms
25
Num Bonds
29
Num Rings
5
Shadow Xy
91.9203
Shadow Xz
35.4957
Shadow Yz
30.6713
Shadow Nu
3.70735
Tcm Name2
MIAN MAO MA DOU LING
V Adj Equ
278.592
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/2901.mol2
Reference
127
Chi V 3 Ch
0
Dipole Mag
5.20696
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
22.749
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.8012
Kappa 2 Am
5.24123
Kappa 3 Am
1.84649
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.505
Es Sum Aa Nh
0
Es Sum Aaa C
3.363
Es Sum Aas C
3.76
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.173
Es Sum S Ch3
3.53
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.939
Es Sum Sss N
0
Jurs Dpsa 1
-91.6614
Jurs Dpsa 3
59.3739
Jurs Fnsa 1
0.59331
Jurs Fnsa 2
-1.23166
Jurs Fnsa 3
-0.08385
Jurs Fpsa 1
0.40668
Jurs Fpsa 2
0.46126
Jurs Fpsa 3
0.03704
Jurs Pnsa 1
291.404
Jurs Pnsa 2
-604.922
Jurs Pnsa 3
-41.1805
Jurs Ppsa 1
199.742
Jurs Ppsa 3
18.1934
Jurs Wnsa 1
143.122
Jurs Wnsa 2
-297.105
Jurs Wnsa 3
-20.2256
Jurs Wpsa 1
98.1025
Jurs Wpsa 3
8.93561
Num Pi Bonds
0
Tcm Name En
Wooly Dutchmanspipe
Admet Psa 2 D
65.831
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
0.615
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
1
Admet Alog P98
2.685
Admet Ext Ppb
3.95774
Drug Likeness
0.738
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
4
Es Count Aas C
6
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
2
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
15
Num Ring Bonds
23
Organic Count
25
Rad Of Gyration
3.33284
Shadow Xyfrac
0.6568
Shadow Xzfrac
0.82638
Shadow Yzfrac
0.8125
Strain Energy
47.92
Es Count Ss Ch2
2
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
337.095
Molecular Sasa
512.433
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.6191
Shadow Ylength
11.0904
Shadow Zlength
3.40379
Admet Bbb Level
2
Isomeric Smiles
CCOC1=C2C3=C(C4=C1C(=CC=C4)OC)C5=C(C=C3C(=O)N2)OCO5
Molecular Savol
455.033
Molecule Weight
337.35
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.29329
Admet Solubility
-5.269
Canonical Smiles
CCOC1=C2C3=C(C4=C1C(=CC=C4)OC)C5=C(C=C3C(=O)N2)OCO5
Herb Alias Names
122739-09-7Aristololactam, 9-ethoxyDTXSID2015368812-ethoxy-14-methoxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(19),2(6),7,11,13(18),14,16-heptaen-9-one9-Ethoxy-aristololactamDTXCID5076179CHEBI:229040Benzo[f]-1,3-benzodioxolo[6,5,4-cd]indol-5(6H)-one, 7-ethoxy-8-methoxy-
Minimized Energy
34.72
Molecular Weight
337.100
Molecular Volume
246.61
Molecular Weight
337.326
Num Macro Chains
0
Molecular Formula
C19H15NO5
Molecular Formula
C19H15NO5
Molecular Formula
C19H15NO5
Num Rotatable Bonds
3
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
25
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
82.7007
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.042
Admet Ext Hepatotoxic
1.91959
Admet Unknown Alog P98
0
Molecular Surface Area
309.28
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
6
Molecular Polar Surface Area
66.02
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.161
Admet Ext Ppb Applicability#Md
14.7743
Fda Maximum Daily Dose (Fdamdd)
0.084
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.4111
Admet Ext Ppb Applicability#Mdpvalue
0.000002
Molecular Fractional Polar Surface Area
0.213
Admet Ext Hepatotoxic Applicability#Md
11.1444
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003876
Quantitative Estimate Of Drug Likeness（Qed）
0.738