ITCMDBv1
IngredientID 3450

3,4-methylenedioxy-10-hydroxy aristololactam-n-beta-d-glucoside

C22H19NO9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3450
Core Entity Id
7021
Source Entity Count
1
Preferred Name
3,4-methylenedioxy-10-hydroxy aristololactam-n-beta-d-glucoside
Name En
Pubchem Id
5319621
Smiles Canonical
O=C1c2cc3c(c4c2c(cc2ccc(O)cc24)N1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OCO3
Molecular Formula
C22H19NO9
Molecular Weight
441.3920
Inchikey
LJQXKFYPXDAXBL-MAEOEUOPSA-N
Inchi
InChI=1S/C22H19NO9/c24-6-14-17(26)18(27)19(28)22(32-14)23-12-3-8-1-2-9(25)4-10(8)16-15(12)11(21(23)29)5-13-20(16)31-7-30-13/h1-5,14,17-19,22,24-28H,6-7H2/t14-,17-,18+,19-,22-/m1/s1
Isomeric Smiles
C1OC2=C(O1)C3=C4C=C(C=CC4=CC5=C3C(=C2)C(=O)N5[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp
0.1874
Num H Donors
5
Num H Acceptors
9
Num Rotatable Bonds
2
Drug Likeness
0.3510
Polar Surface Area
149.1500
Molecular Volume
315.9000
Alogp
0.1780

Names

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

Name
3,4-Methylenedioxy-10-hydroxy aristololactam-N-beta-D-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-methylenedioxy-10-hydroxy aristololactam-n-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-methylenedioxy-10-hydroxy aristololactam-n-beta-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
块茎马兜铃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KUAI JING MA DOU LING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tuberous Dutchmanspipe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
10-Hydroxy-6-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-cd]benzo[f]indol-5(6H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
10-Hydroxy-6-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-cd]benzo[f]indol-5(6H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-methylenedioxy-10-hydroxyaristololactam-n-β-d-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
80311-26-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
80311-26-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763176
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763176
Role
alias
Source
HERB_v2
Preferred
No
Name
Aristolactam IIIa N-??-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aristolactam IIIa N-??-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Aristolactam iiia; n-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aristolactam iiia; n-beta-d-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

块茎马兜铃KUAI JING MA DOU LINGTuberous Dutchmanspipe10-Hydroxy-6-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-cd]benzo[f]indol-5(6H)-one3,4-methylenedioxy-10-hydroxyaristololactam-n-β-d-glucoside80311-26-8AKOS040763176Aristolactam IIIa N-??-glucosideAristolactam iiia; n-beta-d-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Cas
80311-26-8
Herb
HBIN007494HBIN016778
Npass
NPC140037
Tcmid
1436331607
Tcm Id
6665
Pub Chem
5319621
Tcmbank
TCMBANKIN046912TCMBANKIN024486

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.57781
Jx
1.55411
Jy
1.64065
Bic
0.82878
Cic
0.42218
Phi
4.31431
Sic
0.91556
Log D
0.177
Sc 0
32
Sc 1
37
Sc 2
58
Alog P
0.178
Chi 0
22.3087
Chi 1
15.4011
Chi 2
14.7325
In Ch I
InChI=1S/C22H19NO9/c24-6-14-17(26)18(27)19(28)22(32-14)23-12-3-8-1-2-9(25)4-10(8)16-15(12)11(21(23)29)5-13-20(16)31-7-30-13/h1-5,14,17-19,22,24-28H,6-7H2/t14-,17-,18+,19-,22-/m1/s1
Mol Wt
441.3920000000001
Pmi X
352.235
Energy
82.67
Sc 3 C
16
Sc 3 P
89
Smiles
c1([H])c([H])c(O[H])c([H])c(c2c(c(N([C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)C4=O)c5[H])c4c([H])c6c2OC([H])([H])O6)c15
Zagreb
190
Chi 3 C
2.57222
Chi 3 P
14.0481
Chi V 0
16.504
Chi V 1
10.0653
Chi V 2
8.10364
Kappa 1
22.4631
Kappa 2
8.29369
Kappa 3
3.29503
Mol Log P
0.1873999999999995
Sc 3 Ch
0
Alog P Mr
106.175
Chi 3 Ch
0
Dipole X
-3.61488
Dipole Y
-7.84303
Dipole Z
-0.07272
Iac Mean
1.60678
In Ch Ikey
LJQXKFYPXDAXBL-MAEOEUOPSA-N
Is Chiral
0
Tcm Name
块茎马兜铃
Chi V 3 C
1.12718
Chi V 3 P
6.34817
Es Sum D O
13.533
Es Sum T N
0
E Adj Equ
573.121
E Adj Mag
795.526
Hba Count
4
Hbd Count
5
Iac Total
81.9463
Jurs Rasa
0.50746
Jurs Rncg
0.10998
Jurs Rncs
4.97318
Jurs Rpcg
0.16358
Jurs Rpcs
1.38281
Jurs Rpsa
0.49253
Jurs Sasa
580.659
Jurs Tasa
294.662
Jurs Tpsa
285.997
Num Atoms
32
Num Bonds
37
Num Rings
6
Shadow Xy
114.376
Shadow Xz
47.4999
Shadow Yz
33.1596
Shadow Nu
3.60202
Tcm Name2
KUAI JING MA DOU LING
V Adj Equ
383.306
V Adj Mag
459.5
Mol2 Path
/TCM_database/2003_3d_all/5637.mol2
Reference
13171318
Chi V 3 Ch
0
Dipole Mag
8.6363
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
50.686
Es Sum Ss O
16.876
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.9736
Kappa 2 Am
6.91201
Kappa 3 Am
2.6388
Num Hdonors
5
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.034
Es Sum Aa Nh
0
Es Sum Aaa C
2.424
Es Sum Aas C
1.533
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.508
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.209
Jurs Dpsa 1
-225.133
Jurs Dpsa 3
124.235
Jurs Fnsa 1
0.69385
Jurs Fnsa 2
-2.4827
Jurs Fnsa 3
-0.17821
Jurs Fpsa 1
0.30614
Jurs Fpsa 2
0.47313
Jurs Fpsa 3
0.03575
Jurs Pnsa 1
402.896
Jurs Pnsa 2
-1441.6
Jurs Pnsa 3
-103.474
Jurs Ppsa 1
177.763
Jurs Ppsa 3
20.7617
Jurs Wnsa 1
233.945
Jurs Wnsa 2
-837.08
Jurs Wnsa 3
-60.0829
Jurs Wpsa 1
103.22
Jurs Wpsa 3
12.0555
Num Pi Bonds
0
Tcm Name En
Tuberous Dutchmanspipe
Admet Psa 2 D
151.521
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
5
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.624
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.335
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
5
Admet Alog P98
0.178
Admet Ext Ppb
-9.94216
Drug Likeness
0.351
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
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
9
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
29
Organic Count
32
Rad Of Gyration
4.16488
Shadow Xyfrac
0.70546
Shadow Xzfrac
0.72609
Shadow Yzfrac
0.7367
Strain Energy
45.89
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
441.106
Molecular Sasa
577.02
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.3506
Shadow Ylength
10.5618
Shadow Zlength
4.26164
Admet Bbb Level
4
Isomeric Smiles
C1OC2=C(O1)C3=C4C=C(C=CC4=CC5=C3C(=C2)C(=O)N5[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
Molecular Savol
512.756
Num Atom Classes
32
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.82037
Admet Solubility
-3.131
Canonical Smiles
C1OC2=C(O1)C3=C4C=C(C=CC4=CC5=C3C(=C2)C(=O)N5C6C(C(C(C(O6)CO)O)O)O)O
Herb Alias Names
80311-26-8Aristolactam IIIa N-??-glucosideAKOS04076317610-Hydroxy-6-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-[1,3]dioxolo[4',5':4,5]benzo[1,2,3-cd]benzo[f]indol-5(6H)-one
Minimized Energy
36.78
Molecular Volume
315.9
Molecular Weight
441.388
Num Macro Chains
0
Molecular Formula
C22H19NO9
Molecular Formula
C22H19NO9
Num Rotatable Bonds
2
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
32
Num Explicit Bonds
37
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
234.216
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.228
Admet Ext Hepatotoxic
2.12758
Admet Unknown Alog P98
0
Molecular Surface Area
380.6
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
149.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.405
Admet Ext Ppb Applicability#Md
17.0593
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.2941
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.391
Admet Ext Hepatotoxic Applicability#Md
12.7287
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
7e-06