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Herb: 3Ingredient: 1Target: 11Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3449
- Core Entity Id
- 7020
- Source Entity Count
- 1
- Preferred Name
- Aristolactam iiia
- Name En
- Pubchem Id
- 5319620
- Smiles Canonical
- C1OC2=C(O1)C3=C4C=C(C=CC4=CC5=C3C(=C2)C(=O)N5)O
- Molecular Formula
- C16H9NO4
- Molecular Weight
- 279.2510
- Inchikey
- XCYLMCOZDQCDRH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H9NO4/c18-8-2-1-7-3-11-13-10(16(19)17-11)5-12-15(21-6-20-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,17,19)
- Isomeric Smiles
- C1OC2=C(O1)C3=C4C=C(C=CC4=CC5=C3C(=C2)C(=O)N5)O
- Cas Id
- 97399-89-8
- Ob Score
- 19.0330
- Mol Logp
- 2.9930
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6210
- Polar Surface Area
- 67.7800
- Molecular Volume
- 192.7600
- Alogp
- 2.1270
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,4-Methylenedioxy-10-Hydroxy Aristololactam
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,4-Methylenedioxy-10-Hydroxy Aristololactam
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,4-Methylenedioxy-10-hydroxy aristololactam
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4-Methylenedioxy-10-hydroxy aristololactam
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-methylenedioxy-10-hydroxy aristololactam
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,4-methylenedioxy-10-hydroxy aristololactam
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aristolactam iiia
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aristolactam iiia
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aristolactam iiia
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-Hydroxy-6H-benzo[f][1,3]dioxolo[4'',5'':4,5]benzo[1,2,3-cd]indol-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
10-Hydroxy-6H-benzo[f][1,3]dioxolo[4'',5'':4,5]benzo[1,2,3-cd]indol-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-methylenedioxy-10-hydroxy aristololactam
Role
alias
Source
TCMBank
Preferred
No
Name
97399-89-8
Role
alias
Source
HERB_v2
Preferred
No
Name
97399-89-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aristololactam IIIa
Role
alias
Source
HERB_v2
Preferred
No
Name
Aristololactam IIIa
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50306877
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50306877
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL607579
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL607579
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0649606
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0649606
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-71032
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-71032
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N11564
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N11564
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,4-Methylenedioxy-10-Hydroxy Aristololactam10-Hydroxy-6H-benzo[f][1,3]dioxolo[4'',5'':4,5]benzo[1,2,3-cd]indol-5-one97399-89-8Aristololactam IIIaBDBM50306877CHEMBL607579CS-0649606DA-71032HY-N11564
Cross References
Trusted external identifiers retained for this final record.
Cas
97399-89-8
Herb
HBIN007493HBIN016776
Npass
NPC112676
Tcmid
31606
Tcmsp
MOL012396
Sym Map
SMIT13153
Tcm Id
6667
Pub Chem
5319620
Tcmbank
TCMBANKIN020741TCMBANKIN042500
Etcm Ingredient
3,4-Methylenedioxy-10-hydroxy aristololactam
Itcmdb Generated
ITX-INGREDIENT-1CDC95967ED8
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.20184
Jx
2.04882
Jy
2.12886
Bic
0.82592
Cic
0.19047
Phi
1.91745
Sic
0.95663
Log D
2.127
Sc 0
21
Sc 1
25
Sc 2
39
Alog P
2.127
Chi 0
14.1375
Chi 1
10.2203
Chi 2
9.96002
In Ch I
InChI=1S/C16H9NO4/c18-8-2-1-7-3-11-13-10(16(19)17-11)5-12-15(21-6-20-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,17,19)
Mol Wt
279.251
Pmi X
177.597
Cas Id
97399-89-8
Energy
80.22
Sc 3 C
10
Sc 3 P
59
Smiles
C1OC2=C(O1)C3=C4C=C(C=CC4=CC5=C3C(=C2)C(=O)N5)O
Zagreb
128
Chi 3 C
1.65484
Chi 3 P
9.08594
Chi V 0
10.7658
Chi V 1
6.55606
Chi V 2
5.1916
Kappa 1
13.44
Kappa 2
4.74687
Kappa 3
1.86153
Mol Log P
2.993000000000001
Sc 3 Ch
0
Version
v1
Alog P Mr
73.616
Chi 3 Ch
0
Dipole X
-5.80702
Dipole Y
-0.76954
Dipole Z
-0.00031
Iac Mean
1.55591
In Ch Ikey
XCYLMCOZDQCDRH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
19.03319.0331206219.033121
Suppress
1
Admet Bbb
-0.585
Chi V 3 C
0.66036
Chi V 3 P
4.03153
Es Sum D O
12.134
Es Sum T N
0
E Adj Equ
339.377
E Adj Mag
490.261
Hba Count
3
Hbd Count
2
Iac Total
46.6774
Jurs Rasa
0.57575
Jurs Rncg
0.2099
Jurs Rncs
10.8854
Jurs Rpcg
0.29459
Jurs Rpcs
2.77489
Jurs Rpsa
0.42424
Jurs Sasa
414.883
Jurs Tasa
238.869
Jurs Tpsa
176.014
Num Atoms
21
Num Bonds
25
Num Rings
5
Shadow Xy
74.2718
Shadow Xz
33.7019
Shadow Yz
27.0215
Shadow Nu
3.57993
V Adj Equ
224.92
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/5636.mol2
Reference
13171318
Chi V 3 Ch
0
Dipole Mag
5.85777
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
9.789
Es Sum Ss O
11.024
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.218
Kappa 2 Am
3.58945
Kappa 3 Am
1.32302
Num Hdonors
2
Num Chains
2
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
8.75
Es Sum Aa Nh
0
Es Sum Aaa C
3.394
Es Sum Aas C
2.711
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.146
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.867
Es Sum Sss N
0
Jurs Dpsa 1
-211.035
Jurs Dpsa 3
69.2976
Jurs Fnsa 1
0.75433
Jurs Fnsa 2
-1.29698
Jurs Fnsa 3
-0.13561
Jurs Fpsa 1
0.24566
Jurs Fpsa 2
0.20681
Jurs Fpsa 3
0.03142
Jurs Pnsa 1
312.959
Jurs Pnsa 2
-538.092
Jurs Pnsa 3
-56.2583
Jurs Ppsa 1
101.924
Jurs Ppsa 3
13.0393
Jurs Wnsa 1
129.842
Jurs Wnsa 2
-223.246
Jurs Wnsa 3
-23.3407
Jurs Wpsa 1
42.2866
Jurs Wpsa 3
5.40978
Num Pi Bonds
0
Admet Psa 2 D
68.786
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.138
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
5
Num H Donors
2
Admet Alog P98
2.127
Admet Ext Ppb
4.04005
Drug Likeness
0.621
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
4
Es Count Aas C
5
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
0
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
4
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
23
Organic Count
21
Rad Of Gyration
2.92634
Shadow Xyfrac
0.61934
Shadow Xzfrac
0.8142
Shadow Yzfrac
0.80666
Strain Energy
46.34
Es Count Ss Ch2
1
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
279.053
Molecular Sasa
424.917
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.173
Shadow Ylength
9.85131
Shadow Zlength
3.40033
Admet Bbb Level
3
Isomeric Smiles
C1OC2=C(O1)C3=C4C=C(C=CC4=CC5=C3C(=C2)C(=O)N5)O
Molecular Savol
382.017
Molecule Weight
279.26
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.40071
Admet Solubility
-4.379
Canonical Smiles
C1OC2=C(O1)C3=C4C=C(C=CC4=CC5=C3C(=C2)C(=O)N5)O
Herb Alias Names
Aristololactam IIIa97399-89-8CHEMBL607579BDBM50306877HY-N11564DA-71032CS-064960610-Hydroxy-6H-benzo[f][1,3]dioxolo[4'',5'':4,5]benzo[1,2,3-cd]indol-5-one
Minimized Energy
33.88
Molecular Weight
279.050
Molecular Volume
192.76
Molecular Weight
279.25
Num Macro Chains
0
Molecular Formula
C16H9NO4
Molecular Formula
C16H9NO4
Molecular Formula
C16H9NO4
Num Rotatable Bonds
0
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
21
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
106.141
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.172
Admet Ext Hepatotoxic
4.58868
Admet Unknown Alog P98
0
Molecular Surface Area
233.29
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
67.78
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.249
Admet Ext Ppb Applicability#Md
14.2294
Fda Maximum Daily Dose (Fdamdd)
0.921
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.5487
Admet Ext Ppb Applicability#Mdpvalue
3.6e-05
Molecular Fractional Polar Surface Area
0.29
Admet Ext Hepatotoxic Applicability#Md
11.708
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000515
Quantitative Estimate Of Drug Likeness（Qed）
0.621