Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17250
- Core Entity Id
- 22342
- Source Entity Count
- 1
- Preferred Name
- Dihydroxyrutaecarpine
- Name En
- Pubchem Id
- 5316828
- Smiles Canonical
- CC12C3=C(CCN1C(=O)C4=CC=CC=C4N2)C5=CC=CC=C5N3
- Molecular Formula
- C19H17N3O
- Molecular Weight
- 303.3650
- Inchikey
- LMOSUFDFLANUFZ-IBGZPJMESA-N
- Inchi
- InChI=1S/C19H17N3O/c1-19-17-13(12-6-2-4-8-15(12)20-17)10-11-22(19)18(23)14-7-3-5-9-16(14)21-19/h2-9,20-21H,10-11H2,1H3/t19-/m0/s1
- Isomeric Smiles
- C[C@@]12C3=C(CCN1C(=O)C4=CC=CC=C4N2)C5=CC=CC=C5N3
- Cas Id
- Ob Score
- Mol Logp
- 3.4646
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6680
- Polar Surface Area
- 48.1300
- Molecular Volume
- 242.8400
- Alogp
- 3.2530
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydroxyrutaecarpine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydroxyrutaecarpine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dihydroxyrutaecarpine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dihydroxyrutaecarpine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024016
Npass
NPC196252
Tcmid
25875
Pub Chem
5316828
Tcmbank
TCMBANKIN037968
Etcm Ingredient
Dihydroxyrutaecarpine
Itcmdb Generated
ITX-INGREDIENT-790C206D8463
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.91486
Jx
1.72394
Jy
1.77861
Bic
0.75723
Cic
0.60869
Phi
2.30893
Sic
0.86543
Log D
3.253
Sc 0
23
Sc 1
27
Sc 2
42
Alog P
3.253
Chi 0
15.6041
Chi 1
11.1825
Chi 2
10.6757
In Ch I
InChI=1S/C19H17N3O/c1-19-17-13(12-6-2-4-8-15(12)20-17)10-11-22(19)18(23)14-7-3-5-9-16(14)21-19/h2-9,20-21H,10-11H2,1H3/t19-/m0/s1
Mol Wt
303.3650000000001
Pmi X
100.865
Energy
68.76
Sc 3 C
12
Sc 3 P
64
Smiles
CC12C3=C(CCN1C(=O)C4=CC=CC=C4N2)C5=CC=CC=C5N3
Zagreb
138
Chi 3 C
1.8625
Chi 3 P
10.0763
Chi V 0
12.8885
Chi V 1
7.97581
Chi V 2
6.47372
Kappa 1
15.2702
Kappa 2
5.5
Kappa 3
2.14843
Mol Log P
3.464600000000002
Sc 3 Ch
0
Alog P Mr
91.301
Chi 3 Ch
0
Dipole X
-4.24622
Dipole Y
-0.02287
Dipole Z
0.59351
Iac Mean
1.44811
In Ch Ikey
LMOSUFDFLANUFZ-IBGZPJMESA-N
Is Chiral
0
Admet Bbb
0.084
Chi V 3 C
0.96877
Chi V 3 P
5.20637
Es Sum D O
12.953
Es Sum T N
0
E Adj Equ
375.786
E Adj Mag
536.955
Hba Count
1
Hbd Count
2
Iac Total
57.9247
Jurs Rasa
0.83971
Jurs Rncg
0.17618
Jurs Rncs
0.19267
Jurs Rpcg
0.45747
Jurs Rpcs
2.65182
Jurs Rpsa
0.16028
Jurs Sasa
461.357
Jurs Tasa
387.408
Jurs Tpsa
73.9493
Num Atoms
23
Num Bonds
27
Num Rings
5
Shadow Xy
80.1584
Shadow Xz
49.4568
Shadow Yz
29.9765
Shadow Nu
2.48428
V Adj Equ
251.567
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/2450.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
4.28755
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7604
Kappa 2 Am
4.16176
Kappa 3 Am
1.52685
Num Hdonors
2
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
16.116
Es Sum Aa Nh
3.55
Es Sum Aaa C
2.393
Es Sum Aas C
4.082
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.102
Es Sum S Ch3
2.091
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.596
Es Sum Sss N
1.951
Jurs Dpsa 1
-357.501
Jurs Dpsa 3
36.3647
Jurs Fnsa 1
0.88744
Jurs Fnsa 2
-1.3795
Jurs Fnsa 3
-0.07303
Jurs Fpsa 1
0.11255
Jurs Fpsa 2
0.06122
Jurs Fpsa 3
0.00579
Jurs Pnsa 1
409.429
Jurs Pnsa 2
-636.439
Jurs Pnsa 3
-33.6905
Jurs Ppsa 1
51.9281
Jurs Ppsa 3
2.67419
Jurs Wnsa 1
188.893
Jurs Wnsa 2
-293.626
Jurs Wnsa 3
-15.5434
Jurs Wpsa 1
23.9574
Jurs Wpsa 3
1.23375
Num Pi Bonds
0
Admet Psa 2 D
48.518
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.607
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.53
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
3.253
Admet Ext Ppb
1.78422
Drug Likeness
0.668
Es Count Aa Ch
8
Es Count Aa Nh
1
Es Count Aaa C
2
Es Count Aas C
4
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
1
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
25
Organic Count
23
Rad Of Gyration
3.55339
Shadow Xyfrac
0.70243
Shadow Xzfrac
0.5977
Shadow Yzfrac
0.65258
Strain Energy
37.55
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
303.137
Molecular Sasa
480.863
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3375
Shadow Ylength
7.95927
Shadow Zlength
5.77125
Admet Bbb Level
1
Isomeric Smiles
C[C@@]12C3=C(CCN1C(=O)C4=CC=CC=C4N2)C5=CC=CC=C5N3
Molecular Savol
424.438
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.15217
Admet Solubility
-5.366
Canonical Smiles
CC12C3=C(CCN1C(=O)C4=CC=CC=C4N2)C5=CC=CC=C5N3
Minimized Energy
31.21
Molecular Weight
319.100
Molecular Volume
242.84
Molecular Weight
303.358
Num Macro Chains
0
Molecular Formula
C18H13N3O3
Molecular Formula
C19H17N3O
Molecular Formula
C19H17N3O
Num Rotatable Bonds
0
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
23
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
75.0238
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.141
Admet Ext Hepatotoxic
2.7302
Admet Unknown Alog P98
0
Molecular Surface Area
287.55
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
4
Molecular Polar Surface Area
48.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.156
Admet Ext Ppb Applicability#Md
13.2503
Fda Maximum Daily Dose (Fdamdd)
0.479
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.2079
Admet Ext Ppb Applicability#Mdpvalue
0.002299
Molecular Fractional Polar Surface Area
0.167
Admet Ext Hepatotoxic Applicability#Md
14.1067
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.6e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.434