ITCMDBv1
IngredientID 17217

Dihydrosanguinarine

C20H15NO4

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17217
Core Entity Id
22306
Source Entity Count
1
Preferred Name
Dihydrosanguinarine
Name En
Pubchem Id
124069
Smiles Canonical
CN1CC2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6
Molecular Formula
C20H15NO4
Molecular Weight
333.3430
Inchikey
CIUHLXZTZWTVFL-UHFFFAOYSA-N
Inchi
InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3
Isomeric Smiles
CN1CC2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6
Cas Id
3606-45-9
Ob Score
59.3130
Mol Logp
3.9140
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
0
Drug Likeness
0.6240
Polar Surface Area
40.1600
Molecular Volume
244.5500
Alogp
3.7080

Names

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

Name
Dihydrosanguinarine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydrosanguinarine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydrosanguinarine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dihydrosanguinarine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydrosanguinarine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1,3)Benzodioxolo(5,6-c)-1,3-dioxolo(4,5-i)phenanthridine, 13,14-dihydro-13-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
13,14-Dihydro-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine
Role
alias
Source
TCMBank
Preferred
No
Name
13,14-Dihydrosanguinarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
13,14-Dihydrosanguinarine
Role
alias
Source
TCMBank
Preferred
No
Name
13,14-Dihydrosanguinarine
Role
alias
Source
HERB_v2
Preferred
No
Name
13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine
Role
alias
Source
TCMBank
Preferred
No
Name
24-METHYL-5,7,18,20-TETRAOXA-24-AZAHEXACYCLO[11.11.0.0(2),(1)?.0?,?.0(1)?,(2)(2).0(1)?,(2)(1)]TETRACOSA-1,3,8,10,12,14(22),15,17(21)-OCTAENE
Role
alias
Source
TCMBank
Preferred
No
Name
24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene
Role
alias
Source
HERB_v2
Preferred
No
Name
3586AH
Role
alias
Source
TCMBank
Preferred
No
Name
3606-45-9
Role
alias
Source
TCMBank
Preferred
No
Name
3606-45-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3606-45-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3H1ZKG80F7
Role
alias
Source
HERB_v2
Preferred
No
Name
3H1ZKG80F7
Role
alias
Source
TCMBank
Preferred
No
Name
3H1ZKG80F7
Role
alias
Source
itcmdb_public
Preferred
No
Name
3arv
Role
alias
Source
TCMBank
Preferred
No
Name
3as0
Role
alias
Source
TCMBank
Preferred
No
Name
3lle
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L3XTP
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6ZQL
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-106789
Role
alias
Source
TCMBank
Preferred
No
Name
AK546683
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030526138
Role
alias
Source
TCMBank
Preferred
No
Name
Ambap3606-45-9
Role
alias
Source
TCMBank
Preferred
No
Name
C-23832
Role
alias
Source
TCMBank
Preferred
No
Name
C05191
Role
alias
Source
TCMBank
Preferred
No
Name
C20H15NO4
Role
alias
Source
TCMBank
Preferred
No
Name
CC-26826
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17209
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:17209
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:17209
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL465678
Role
alias
Source
TCMBank
Preferred
No
Name
CS-3819
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID00189627
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydro Sanguinarine
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydro Sanguinarine
Role
alias
Source
HERB_v2
Preferred
No
Name
FT-0667147
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0902
Role
alias
Source
TCMBank
Preferred
No
Name
Hydrosanguinarine
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-039-139-629
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL420383
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-3H1ZKG80F7
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3H1ZKG80F7
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-3H1ZKG80F7
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZB015056
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC895645
Role
alias
Source
TCMBank
Preferred
No
Name
dihydro-sanguinarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
dihydroavicine
Role
alias
Source
HERB_v2
Preferred
No
Name
dihydroavicine
Role
alias
Source
TCMBank
Preferred
No
Name
dihydroavicine
Role
alias
Source
itcmdb_public
Preferred
No
Name
罂粟壳;白屈菜;花菱草;菊花黄连;巨紫堇;对叶延胡索;维兰球果紫堇;小花球果紫堇;小叶球果紫堇;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YING SU KE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Opium Poppy Pericarp
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1,3)Benzodioxolo(5,6-c)-1,3-dioxolo(4,5-i)phenanthridine, 13,14-dihydro-13-methyl-13,14-Dihydro-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine13,14-Dihydrosanguinarine13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine24-METHYL-5,7,18,20-TETRAOXA-24-AZAHEXACYCLO[11.11.0.0(2),(1)?.0?,?.0(1)?,(2)(2).0(1)?,(2)(1)]TETRACOSA-1,3,8,10,12,14(22),15,17(21)-OCTAENE24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene3586AH3606-45-93H1ZKG80F73arv3as03lleAC1L3XTPAC1Q6ZQLAIDS-106789AK546683AKOS030526138Ambap3606-45-9C-23832C05191C20H15NO4CC-26826CHEBI:17209CHEMBL465678CS-3819DTXSID00189627Dihydro SanguinarineFT-0667147HY-N0902HydrosanguinarineMolPort-039-139-629SCHEMBL420383UNII-3H1ZKG80F7ZB015056ZINC895645dihydro-sanguinarinedihydroavicine罂粟壳;白屈菜;花菱草;菊花黄连;巨紫堇;对叶延胡索;维兰球果紫堇;小花球果紫堇;小叶球果紫堇;YING SU KEOpium Poppy Pericarp

Cross References

Trusted external identifiers retained for this final record.

Cas
3606-45-9
Herb
HBIN023979
Npass
NPC206442
Tcmid
5707
Tcmsp
MOL001463
Sym Map
SMIT03875SMIT15089
Pub Chem
124069
Tcmbank
TCMBANKIN020119TCMBANKIN053873
Etcm Ingredient
Dihydrosanguinarine
Itcmdb Generated
ITX-INGREDIENT-EBAB6238B350ITX-INGREDIENT-88A653D51E74

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.62346
Jx
1.60462
Jy
1.6748
Bic
0.68798
Cic
1.02039
Phi
2.65251
Sic
0.78027
Log D
3.708
Sc 0
25
Sc 1
30
Sc 2
46
Alog P
3.708
Chi 0
16.5432
Chi 1
12.2928
Chi 2
11.6378
In Ch I
InChI=1S/C20H15NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-7H,8-10H2,1H3
Mol Wt
333.3430000000001
Pmi X
101.44
Cas Id
3606-45-9
Energy
88.46
Sc 3 C
11
Sc 3 P
70
Smiles
CN1CC2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6
Zagreb
152
Chi 3 C
1.69389
Chi 3 P
11.0015
Chi V 0
13.6656
Chi V 1
8.28786
Chi V 2
6.56986
Kappa 1
16
Kappa 2
6
Kappa 3
2.37061
Mol Log P
3.914000000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
92.161
Chi 3 Ch
0
Dipole X
0.18668
Dipole Y
-0.23645
Dipole Z
0.00017
Iac Mean
1.49588
In Ch Ikey
CIUHLXZTZWTVFL-UHFFFAOYSA-N
Is Chiral
0
Ob Score
59.31359.3130149159.313015
Suppress
1
Tcm Name
罂粟壳;白屈菜;花菱草;菊花黄连;巨紫堇;对叶延胡索;维兰球果紫堇;小花球果紫堇;小叶球果紫堇;
Admet Bbb
0.374
Chi V 3 C
0.83005
Chi V 3 P
5.19378
Es Sum D O
0
Es Sum T N
0
E Adj Equ
428.4
E Adj Mag
600.168
Hba Count
4
Hbd Count
0
Iac Total
59.8352
Jurs Rasa
0.80549
Jurs Rncg
0.1762
Jurs Rncs
4.229
Jurs Rpcg
0.19024
Jurs Rpcs
9.46533
Jurs Rpsa
0.1945
Jurs Sasa
482.753
Jurs Tasa
388.857
Jurs Tpsa
93.8954
Num Atoms
25
Num Bonds
30
Num Rings
6
Shadow Xy
90.1114
Shadow Xz
45.078
Shadow Yz
23.6435
Shadow Nu
4.65435
Tcm Name2
YING SU KE
V Adj Equ
285.116
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/2362.mol2
Reference
6, 658, 5508
Chi V 3 Ch
0
Dipole Mag
0.30126
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
22.363
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.8063
Kappa 2 Am
4.80307
Kappa 3 Am
1.8072
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
12.596
Es Sum Aa Nh
0
Es Sum Aaa C
2.325
Es Sum Aas C
8.138
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
2.112
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.267
Jurs Dpsa 1
-135.921
Jurs Dpsa 3
55.773
Jurs Fnsa 1
0.64077
Jurs Fnsa 2
-1.14888
Jurs Fnsa 3
-0.07451
Jurs Fpsa 1
0.35922
Jurs Fpsa 2
0.29945
Jurs Fpsa 3
0.04102
Jurs Pnsa 1
309.337
Jurs Pnsa 2
-554.621
Jurs Pnsa 3
-35.9661
Jurs Ppsa 1
173.416
Jurs Ppsa 3
19.8069
Jurs Wnsa 1
149.333
Jurs Wnsa 2
-267.745
Jurs Wnsa 3
-17.3627
Jurs Wpsa 1
83.7169
Jurs Wpsa 3
9.56184
Num Pi Bonds
0
Tcm Name En
Opium Poppy Pericarp
Admet Psa 2 D
39.072
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
1.363
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
0
Admet Alog P98
3.708
Admet Ext Ppb
6.30381
Drug Likeness
0.624
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
2
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
1
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
15
Num Ring Bonds
29
Organic Count
25
Rad Of Gyration
4.0706
Shadow Xyfrac
0.65653
Shadow Xzfrac
0.8375
Shadow Yzfrac
0.80176
Strain Energy
56.19
Es Count Ss Ch2
3
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
333.1
Molecular Sasa
505.564
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.8278
Shadow Ylength
8.67167
Shadow Zlength
3.40063
Admet Bbb Level
1
Isomeric Smiles
CN1CC2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6
Molecular Savol
448.789
Molecule Weight
333.36
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.432713
Admet Solubility
-6.192
Canonical Smiles
CN1CC2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6
Herb Alias Names
3606-45-9Dihydro Sanguinarine13,14-Dihydrosanguinarinedihydroavicinedihydro-sanguinarineCHEBI:17209UNII-3H1ZKG80F73H1ZKG80F724-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene
Minimized Energy
32.27
Molecular Weight
333.100
Molecular Volume
244.55
Molecular Weight
333.34
Molecule Formula
C20H15NO4
Num Macro Chains
0
Molecular Formula
C20H15NO4
Molecular Formula
C20H15NO4
Molecular Formula
C20H15NO4
Num Rotatable Bonds
0
Num Aromatic Bonds
17
Num Aromatic Rings
3
Num Explicit Atoms
25
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
3875.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
35.8993
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.927
Admet Ext Hepatotoxic
6.27281
Admet Unknown Alog P98
0
Molecular Surface Area
298.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
40.16
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.071
Admet Ext Ppb Applicability#Md
13.2551
Fda Maximum Daily Dose (Fdamdd)
0.826
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
23.3253
Admet Ext Ppb Applicability#Mdpvalue
0.002259
Molecular Fractional Polar Surface Area
0.134
Admet Ext Hepatotoxic Applicability#Md
15.3059
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.624