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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28852
- Core Entity Id
- 35257
- Source Entity Count
- 1
- Preferred Name
- Oxysanguinarine
- Name En
- Pubchem Id
- 443716
- Smiles Canonical
- CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C6=C(C=C5)OCO6
- Molecular Formula
- C20H13NO5
- Molecular Weight
- 347.3260
- Inchikey
- UFHGABBBZRPRJV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H13NO5/c1-21-18-12(3-2-10-6-15-16(7-13(10)18)25-8-24-15)11-4-5-14-19(26-9-23-14)17(11)20(21)22/h2-7H,8-9H2,1H3
- Isomeric Smiles
- CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C6=C(C=C5)OCO6
- Cas Id
- 548-30-1
- Ob Score
- 46.9720
- Mol Logp
- 3.3023
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4570
- Polar Surface Area
- 57.2300
- Molecular Volume
- 247.6400
- Alogp
- 2.9530
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oxysanguinarine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Oxysanguinarine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oxysanguinarine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Oxysanguinarine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oxysanguinarine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1,3)Benzodioxolo(5,6-c)-1,3-dioxolo(4,5-i)phenanthridin-14(13H)-one, 13-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
13-Methyl-[1,3]dioxolo[4',5':4,5]benzo[1,2-c][1,3]dioxolo[4,5-i]phenanthridin-14(13H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-Methyl-[1,3]dioxolo[4',5':4,5]benzo[1,2-c][1,3]dioxolo[4,5-i]phenanthridin-14(13H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
13-Methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridine-14(13H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
13-Methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridine-14(13H)-one
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)-octaen-23-one
Role
alias
Source
HERB_v2
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)-octaen-23-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
548-30-1
Role
alias
Source
TCMBank
Preferred
No
Name
548-30-1
Role
alias
Source
HERB_v2
Preferred
No
Name
548-30-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9F22
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9F22
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9F22
Role
alias
Source
TCMBank
Preferred
No
Name
C12222
Role
alias
Source
itcmdb_public
Preferred
No
Name
C12222
Role
alias
Source
TCMBank
Preferred
No
Name
C12222
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:31679
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL4785846
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4785846
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80203274
Role
alias
Source
TCMBank
Preferred
No
Name
Hydroxysanguinarine
Role
alias
Source
HERB_v2
Preferred
No
Name
Hydroxysanguinarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydroxysanguinarine
Role
alias
Source
TCMBank
Preferred
No
Name
dicyanide
Role
alias
Source
HERB_v2
Preferred
No
Name
dicyanide
Role
alias
Source
TCMBank
Preferred
No
Name
dicyanide
Role
alias
Source
itcmdb_public
Preferred
No
Name
oxysanguinarine
Role
alias
Source
TCMBank
Preferred
No
Name
白屈菜;罂粟壳;博落回;菊花黄连
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI QU CAI;BO LUO HUI;YING SU KE;JU HUA HUANG LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Greater Celandine;Pink Plumepoppy ;Opium Poppy Pericarp;Pink Plumepoppy;Yellowflower Corydalis
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)phenanthridin-14(13H)-one, 13-methyl-13-Methyl-[1,3]dioxolo[4',5':4,5]benzo[1,2-c][1,3]dioxolo[4,5-i]phenanthridin-14(13H)-one13-Methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridine-14(13H)-one24-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)-octaen-23-one548-30-1AC1L9F22C12222CHEBI:31679CHEMBL4785846DTXSID80203274Hydroxysanguinarinedicyanide白屈菜;罂粟壳;博落回;菊花黄连BAI QU CAI;BO LUO HUI;YING SU KE;JU HUA HUANG LIANGreater Celandine;Pink Plumepoppy ;Opium Poppy Pericarp;Pink Plumepoppy;Yellowflower Corydalis
Cross References
Trusted external identifiers retained for this final record.
Cas
548-30-1
Herb
HBIN038524
Npass
NPC211105
Tcmid
16462
Tcmsp
MOL000729
Sym Map
SMIT03267SMIT17067
Pub Chem
443716
Tcmbank
TCMBANKIN008254TCMBANKIN052336
Etcm Ingredient
Oxysanguinarine
Itcmdb Generated
ITX-INGREDIENT-182FC41D44F1ITX-INGREDIENT-8CBE843A56A7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.79621
Jx
1.63846
Jy
1.71699
Bic
0.71092
Cic
0.90422
Phi
2.71343
Sic
0.80763
Log D
2.953
Sc 0
26
Sc 1
31
Sc 2
48
Alog P
2.953
Chi 0
17.4135
Chi 1
12.7203
Chi 2
12.0566
In Ch I
InChI=1S/C20H13NO5/c1-21-18-12(3-2-10-6-15-16(7-13(10)18)25-8-24-15)11-4-5-14-19(26-9-23-14)17(11)20(21)22/h2-7H,8-9H2,1H3
Mol Wt
347.3260000000001
Pmi X
119.013
Cas Id
548-30-1
Energy
84.41
Sc 3 C
12
Sc 3 P
74
Smiles
CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C6=C(C=C5)OCO6
Zagreb
158
Chi 3 C
1.81812
Chi 3 P
11.6329
Chi V 0
13.8668
Chi V 1
8.29581
Chi V 2
6.47441
Kappa 1
16.9095
Kappa 2
6.25
Kappa 3
2.41928
Mol Log P
3.302300000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
91.271
Chi 3 Ch
0
Dipole X
-0.03027
Dipole Y
1.54629
Dipole Z
-0.00014
Iac Mean
1.53786
In Ch Ikey
UFHGABBBZRPRJV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
46.97246.9721025146.972103
Suppress
1
Tcm Name
白屈菜;罂粟壳;博落回;菊花黄连
Admet Bbb
-0.133
Chi V 3 C
0.80349
Chi V 3 P
5.16787
Es Sum D O
13.15
Es Sum T N
0
E Adj Equ
450.388
E Adj Mag
632.156
Hba Count
5
Hbd Count
0
Iac Total
59.9768
Jurs Rasa
0.73916
Jurs Rncg
0.15467
Jurs Rncs
3.84484
Jurs Rpcg
0.21649
Jurs Rpcs
1.83015
Jurs Rpsa
0.26083
Jurs Sasa
490.13
Jurs Tasa
362.289
Jurs Tpsa
127.841
Num Atoms
26
Num Bonds
31
Num Rings
6
Shadow Xy
92.9814
Shadow Xz
45.2743
Shadow Yz
23.9274
Shadow Nu
4.67574
Tcm Name2
BAI QU CAI;BO LUO HUI;YING SU KE;JU HUA HUANG LIAN
V Adj Equ
298.908
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/6553.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.54659
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
22.005
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.4048
Kappa 2 Am
4.89763
Kappa 3 Am
1.79709
Num Hdonors
0
Num Chains
2
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
11.736
Es Sum Aa Nh
0
Es Sum Aaa C
1.947
Es Sum Aas C
5.8
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.112
Es Sum S Ch3
1.781
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.67
Jurs Dpsa 1
-78.5695
Jurs Dpsa 3
64.4675
Jurs Fnsa 1
0.58015
Jurs Fnsa 2
-1.18507
Jurs Fnsa 3
-0.08612
Jurs Fpsa 1
0.41984
Jurs Fpsa 2
0.49059
Jurs Fpsa 3
0.04541
Jurs Pnsa 1
284.35
Jurs Pnsa 2
-580.834
Jurs Pnsa 3
-42.2077
Jurs Ppsa 1
205.78
Jurs Ppsa 3
22.2598
Jurs Wnsa 1
139.368
Jurs Wnsa 2
-284.684
Jurs Wnsa 3
-20.6873
Jurs Wpsa 1
100.859
Jurs Wpsa 3
10.9102
Num Pi Bonds
0
Tcm Name En
Greater Celandine;Pink Plumepoppy ;Opium Poppy Pericarp;Pink Plumepoppy;Yellowflower Corydalis
Admet Psa 2 D
56.373
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
0.352
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
0
Admet Alog P98
2.953
Admet Ext Ppb
5.35368
Drug Likeness
0.457
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
1
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
6
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
29
Organic Count
26
Rad Of Gyration
4.16611
Shadow Xyfrac
0.67159
Shadow Xzfrac
0.8375
Shadow Yzfrac
0.80808
Strain Energy
60.85
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
347.079
Molecular Sasa
506.158
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.8986
Shadow Ylength
8.70827
Shadow Zlength
3.40022
Admet Bbb Level
2
Isomeric Smiles
CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C6=C(C=C5)OCO6
Molecular Savol
452.276
Molecule Weight
347.34
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.22223
Admet Solubility
-5.564
Canonical Smiles
CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C6=C(C=C5)OCO6
Herb Alias Names
Hydroxysanguinarine548-30-113-Methyl[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridine-14(13H)-one13-Methyl-[1,3]dioxolo[4',5':4,5]benzo[1,2-c][1,3]dioxolo[4,5-i]phenanthridin-14(13H)-one24-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)-octaen-23-oneC12222dicyanideAC1L9F22CHEMBL4785846
Minimized Energy
23.56
Molecular Weight
347.080
Molecular Volume
247.64
Molecular Weight
347.32
Num Macro Chains
0
Molecular Formula
C20H13NO5
Molecular Formula
C20H13NO5
Molecular Formula
C20H13NO5
Num Rotatable Bonds
0
Num Aromatic Bonds
17
Num Aromatic Rings
3
Num Explicit Atoms
26
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
3267.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
62.7385
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.577
Admet Ext Hepatotoxic
4.60332
Admet Unknown Alog P98
0
Molecular Surface Area
305.54
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
57.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.123
Admet Ext Ppb Applicability#Md
15.1145
Fda Maximum Daily Dose (Fdamdd)
0.899
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.7217
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.187
Admet Ext Hepatotoxic Applicability#Md
11.8065
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000351
Quantitative Estimate Of Drug Likeness（Qed）
0.457