ITCMDBv1
IngredientID 42738

Scoulerine

C19H21NO4

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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
42738
Core Entity Id
85749
Source Entity Count
1
Preferred Name
Scoulerine
Name En
Pubchem Id
1152279
Smiles Canonical
COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O
Molecular Formula
C19H21NO4
Molecular Weight
327.3800
Inchikey
KNWVMRVOBAFFMH-UHFFFAOYSA-N
Inchi
InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3
Isomeric Smiles
COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O
Cas Id
Ob Score
32.2849
Mol Logp
2.7705
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
2
Drug Likeness
0.8880
Polar Surface Area
62.1600
Molecular Volume
266.8500
Alogp
3.1480

Names

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

Name
(-)-discretamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Scoulerine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scoulerine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Scoulerine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Scoulerine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Scoulerine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
黄连; 紫花鱼灯草; 鸦片; 延胡索(元胡); 荷包牡丹根; 菊花黄连
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG LIAN; ZI HUA YU DENG CAO; YA PIAN; JU HU; YAN HU SUO; HE BAO MU DAN GEN; JU HUA HUANG LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese GoIdthread; Incised CorydaIis; Opium ; Yanhusuo; Showy Bleedingheart Root; Incised Corydalis; Yellowflower Corydalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(13aR)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
Role
alias
Source
TCMBank
Preferred
No
Name
(R,S)-Scoulerine
Role
alias
Source
HERB_v2
Preferred
No
Name
(R,S)-Scoulerine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Scoulerine
Role
alias
Source
TCMBank
Preferred
No
Name
3,10-Dimethoxy-13a-alpha-berbine-2,9-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,10-Dimethoxy-13a-alpha-berbine-2,9-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4CN-3063
Role
alias
Source
TCMBank
Preferred
No
Name
605-34-5
Role
alias
Source
HERB_v2
Preferred
No
Name
605-34-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
6451-72-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
6451-72-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1LMC5I
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032949038
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50429050
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-6451-73-6
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:31033
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:31033
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1395394
Role
alias
Source
TCMBank
Preferred
No
Name
Discretamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Discretamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00016674-01
Role
alias
Source
TCMBank
Preferred
No
Name
Scoulerine
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC28465423
Role
alias
Source
TCMBank
Preferred
No
Name
l-Scoulerine
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Scoulerine
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-Skoulerine
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Skoulerine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(s)-scoulerine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-Scoulerin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Scoulerine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(13aS)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(13aS)-5,8,13,13a-tetrahydro-3,10-dimethoxy-6H-dibenzo[a,g]quinolizine-2,9-diol
Role
alias
Source
TCMBank
Preferred
No
Name
6451-73-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Aequaline
Role
alias
Source
HERB_v2
Preferred
No
Name
BPBio1_000554
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000502
Role
alias
Source
TCMBank
Preferred
No
Name
C02106
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17129
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002153900
Role
alias
Source
HERB_v2
Preferred
No
Name
Prestwick3_000601
Role
alias
Source
TCMBank
Preferred
No
Name
Scoulerin
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-discretamine黄连; 紫花鱼灯草; 鸦片; 延胡索(元胡); 荷包牡丹根; 菊花黄连HUANG LIAN; ZI HUA YU DENG CAO; YA PIAN; JU HU; YAN HU SUO; HE BAO MU DAN GEN; JU HUA HUANG LIANChinese GoIdthread; Incised CorydaIis; Opium ; Yanhusuo; Showy Bleedingheart Root; Incised Corydalis; Yellowflower Corydalis(13aR)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol(R,S)-Scoulerine(S)-Scoulerine3,10-Dimethoxy-13a-alpha-berbine-2,9-diol3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol4CN-3063605-34-56451-72-5AC1LMC5IAKOS032949038BDBM50429050CAS-6451-73-6CHEBI:31033CHEMBL1395394DiscretamineNCGC00016674-01ZINC28465423l-Scoulerinel-Skoulerine(-)-Scoulerin(-)-Scoulerine(13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol(13aS)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol(13aS)-5,8,13,13a-tetrahydro-3,10-dimethoxy-6H-dibenzo[a,g]quinolizine-2,9-diol6451-73-6AequalineBPBio1_000554BSPBio_000502C02106CHEBI:17129MLS002153900Prestwick3_000601Scoulerin

Cross References

Trusted external identifiers retained for this final record.

Cas
6451-72-5
Herb
HBIN024240HBIN043457HBIN044674
Npass
NPC249797NPC193949
Tcmid
1955135624
Tcmsp
MOL000217
Sym Map
SMIT17633SMIT02864
Tcm Id
12160991399149912
Pub Chem
115227922955439654
Tcmbank
TCMBANKIN009031TCMBANKIN057208TCMBANKIN061669TCMBANKIN009189
Etcm Ingredient
Scoulerine(S)-Scoulerine
Itcmdb Generated
ITX-INGREDIENT-81E96AD39177ITX-INGREDIENT-B69B68301FEEITX-INGREDIENT-895EC95AE70D

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.75162
Jx
1.70516
Jy
1.77385
Bic
0.74372
Cic
0.83333
Phi
3.90475
Sic
0.81824
Log D
3.141
Sc 0
24
Sc 1
27
Sc 2
40
Type
Other ingredients
Alog P
3.148
Chi 0
16.8446
Chi 1
11.6177
Chi 2
10.5424
In Ch I
InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3
Mol Wt
327.38
Pmi X
112.476
Energy
27.7
Sc 3 C
10
Sc 3 P
58
Smiles
COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)Oc12c(C([H])([H])C([H])([H])N(C([H])([H])c(c(O[H])c(OC([H])([H])[H])c([H])c3[H])c3C4([H])[H])[C@]14[H])c([H])c(OC([H])([H])[H])c(O[H])c2[H]
Zagreb
134
Chi 3 C
1.66973
Chi 3 P
9.85462
Chi V 0
13.8733
Chi V 1
8.13558
Chi V 2
6.41737
Kappa 1
17.4156
Kappa 2
6.95749
Kappa 3
3.0214
Mol Log P
2.770500000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
91.816
Chi 3 Ch
0
Dipole X
-0.50386
Dipole Y
-0.02326
Dipole Z
-0.04984
Iac Mean
1.47075
In Ch Ikey
KNWVMRVOBAFFMH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
32.284941
Suppress
0
Tcm Name
黄连; 紫花鱼灯草; 鸦片; 延胡索(元胡); 荷包牡丹根; 菊花黄连
Admet Bbb
-0.175
Chi V 3 C
0.83453
Chi V 3 P
5.24596
Es Sum D O
0
Es Sum T N
0
E Adj Equ
363.865
E Adj Mag
505.754
Hba Count
2
Hbd Count
2
Iac Total
66.1841
Jurs Rasa
0.73888
Jurs Rncg
0.18279
Jurs Rncs
8.57873
Jurs Rpcg
0.18513
Jurs Rpcs
1.2967
Jurs Rpsa
0.26111
Jurs Sasa
497.834
Jurs Tasa
367.844
Jurs Tpsa
129.989
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
91.3697
Shadow Xz
53.4326
Shadow Yz
27.4854
Shadow Nu
4.04829
Tcm Name2
HUANG LIAN; ZI HUA YU DENG CAO; YA PIAN; JU HU; YAN HU SUO; HE BAO MU DAN GEN; JU HUA HUANG LIAN
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/7603.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.50684
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
20.588
Es Sum Ss O
10.463
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.7494
Kappa 2 Am
5.95031
Kappa 3 Am
2.49192
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
7.629
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.947
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
3.142
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.356
Jurs Dpsa 1
-67.4342
Jurs Dpsa 3
59.0305
Jurs Fnsa 1
0.56772
Jurs Fnsa 2
-1.11235
Jurs Fnsa 3
-0.10039
Jurs Fpsa 1
0.43227
Jurs Fpsa 2
0.24833
Jurs Fpsa 3
0.01818
Jurs Pnsa 1
282.634
Jurs Pnsa 2
-553.762
Jurs Pnsa 3
-49.9774
Jurs Ppsa 1
215.2
Jurs Ppsa 3
9.05314
Jurs Wnsa 1
140.705
Jurs Wnsa 2
-275.681
Jurs Wnsa 3
-24.8804
Jurs Wpsa 1
107.134
Jurs Wpsa 3
4.50696
Num Pi Bonds
0
Tcm Name En
Chinese GoIdthread; Incised CorydaIis; Opium ; Yanhusuo; Showy Bleedingheart Root; Incised Corydalis; Yellowflower Corydalis
Admet Psa 2 D
62.843
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
2
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.324
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.213
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
3.148
Admet Ext Ppb
-4.85286
Drug Likeness
0.888
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
0
Es Count S Ch3
2
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
5
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
21
Organic Count
24
Rad Of Gyration
3.09601
Shadow Xyfrac
0.63201
Shadow Xzfrac
0.76302
Shadow Yzfrac
0.76965
Strain Energy
29.55
Es Count Ss Ch2
4
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
525.146
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.8372
Shadow Ylength
8.58632
Shadow Zlength
4.15908
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O
Molecular Savol
459.706
Molecule Weight
327.41
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.40905
Admet Solubility
-4.119
Canonical Smiles
COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O
Herb Alias Names
Discretamine605-34-5(R,S)-Scoulerine6451-72-53,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diolCHEBI:31033l-Scoulerinel-Skoulerine3,10-Dimethoxy-13a-alpha-berbine-2,9-diol
Minimized Energy
-1.85
Molecular Weight
327.150
Molecular Volume
266.85
Molecular Weight
327.374327.4 g/mol
Num Macro Chains
0
Molecular Formula
C19H21NO4
Molecular Formula
C19H21NO4
Molecular Formula
C19H21NO4
Num Rotatable Bonds
2
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
2
Molecular Polar Sasa
94.841
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.108
Admet Ext Hepatotoxic
-0.299702
Admet Unknown Alog P98
0
Molecular Surface Area
327.52
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
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
62.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.18
Admet Ext Ppb Applicability#Md
10.3512
Fda Maximum Daily Dose (Fdamdd)
0.963
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.6058
Admet Ext Ppb Applicability#Mdpvalue
0.796614
Molecular Fractional Polar Surface Area
0.189
Admet Ext Hepatotoxic Applicability#Md
8.99834
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006761
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.457836
Quantitative Estimate Of Drug Likeness（Qed）
0.888