Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Reference: 1Target: 5Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11223
- Core Entity Id
- 15640
- Source Entity Count
- 1
- Preferred Name
- Arborinine
- Name En
- Pubchem Id
- 5281832
- Smiles Canonical
- CN1C2=CC=CC=C2C(=O)C3=C(C(=C(C=C31)OC)OC)O
- Molecular Formula
- C16H15NO4
- Molecular Weight
- 285.2990
- Inchikey
- ATBZZQPALSPNMF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H15NO4/c1-17-10-7-5-4-6-9(10)14(18)13-11(17)8-12(20-2)16(21-3)15(13)19/h4-8,19H,1-3H3
- Isomeric Smiles
- CN1C2=CC=CC=C2C(=O)C3=C(C(=C(C=C31)OC)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.4145
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7350
- Polar Surface Area
- 59.0000
- Molecular Volume
- 219.1700
- Alogp
- 2.8850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Arborinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arborinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Arborinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
arborinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-hydroxy-2,3-dimethoxy-10-methylacridin-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-hydroxy-2,3-dimethoxy-10-methylacridin-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
16XG8UE639
Role
alias
Source
itcmdb_public
Preferred
No
Name
16XG8UE639
Role
alias
Source
HERB_v2
Preferred
No
Name
5489-57-6
Role
alias
Source
HERB_v2
Preferred
No
Name
5489-57-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
9(10H)-Acridinone, 1-hydroxy-2,3-dimethoxy-10-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9(10H)-Acridinone, 1-hydroxy-2,3-dimethoxy-10-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Acridanone, 1-hydroxy-2,3-dimethoxy-10-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Acridanone, 1-hydroxy-2,3-dimethoxy-10-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arborinin
Role
alias
Source
HERB_v2
Preferred
No
Name
Arborinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arbornine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arbornine
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 94650
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-94650
Role
alias
Source
itcmdb_public
Preferred
No
Name
arborinine
Role
alias
Source
TCMBank
Preferred
No
Name
臭草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHOU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Rue
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-hydroxy-2,3-dimethoxy-10-methylacridin-9-one16XG8UE6395489-57-69(10H)-Acridinone, 1-hydroxy-2,3-dimethoxy-10-methyl-9-Acridanone, 1-hydroxy-2,3-dimethoxy-10-methyl-ArborininArbornineNSC 94650NSC-94650臭草CHOU CAOCommon Rue
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016593
Npass
NPC220241
Tcmid
1614
Tcm Id
1093410935195621956319564195656715
Pub Chem
5281832
Tcmbank
TCMBANKIN031476TCMBANKIN054305
Etcm Ingredient
Arborinine
Itcmdb Generated
ITX-INGREDIENT-F63108FEE1E6ITX-INGREDIENT-83377F9F8890
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.91612
Jx
2.2378
Jy
2.35269
Bic
0.79808
Cic
0.47619
Phi
3.25122
Sic
0.89158
Log D
2.8
Sc 0
21
Sc 1
23
Sc 2
34
Alog P
2.885
Chi 0
15.1459
Chi 1
10.0958
Chi 2
8.90685
In Ch I
InChI=1S/C16H15NO4/c1-17-10-7-5-4-6-9(10)14(18)13-11(17)8-12(20-2)16(21-3)15(13)19/h4-8,19H,1-3H3
Mol Wt
285.299
Pmi X
118.605
Energy
38.02
Sc 3 C
9
Sc 3 P
51
Smiles
CN1C2=CC=CC=C2C(=O)C3=C(C(=C(C=C31)OC)OC)O
Zagreb
114
Chi 3 C
1.39945
Chi 3 P
8.46106
Chi V 0
12.0059
Chi V 1
6.4516
Chi V 2
4.76009
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
2.49134
Mol Log P
2.414500000000001
Sc 3 Ch
0
Alog P Mr
78.578
Chi 3 Ch
0
Dipole X
-1.49512
Dipole Y
-0.28739
Dipole Z
0.0001
Iac Mean
1.54205
In Ch Ikey
ATBZZQPALSPNMF-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
臭草
Admet Bbb
-0.201
Chi V 3 C
0.59246
Chi V 3 P
3.7221
Es Sum D O
12.659
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
3
Hbd Count
1
Iac Total
55.5139
Jurs Rasa
0.79531
Jurs Rncg
0.19747
Jurs Rncs
6.64382
Jurs Rpcg
0.23876
Jurs Rpcs
1.7877
Jurs Rpsa
0.20468
Jurs Sasa
438.825
Jurs Tasa
349.005
Jurs Tpsa
89.8195
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
80.5624
Shadow Xz
37.3591
Shadow Yz
24.1193
Shadow Nu
3.89695
Tcm Name2
CHOU CAO
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/573.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
1.52248
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
10.407
Es Sum Ss O
10.39
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.7585
Kappa 2 Am
4.96245
Kappa 3 Am
1.86328
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.972
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.516
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.225
Es Sum S Ch3
4.756
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.854
Jurs Dpsa 1
-91.5101
Jurs Dpsa 3
46.6407
Jurs Fnsa 1
0.60426
Jurs Fnsa 2
-1.09385
Jurs Fnsa 3
-0.08266
Jurs Fpsa 1
0.39573
Jurs Fpsa 2
0.32898
Jurs Fpsa 3
0.02363
Jurs Pnsa 1
265.167
Jurs Pnsa 2
-480.005
Jurs Pnsa 3
-36.2706
Jurs Ppsa 1
173.657
Jurs Ppsa 3
10.3701
Jurs Wnsa 1
116.362
Jurs Wnsa 2
-210.638
Jurs Wnsa 3
-15.9164
Jurs Wpsa 1
76.2052
Jurs Wpsa 3
4.55067
Num Pi Bonds
0
Tcm Name En
Common Rue
Admet Psa 2 D
59.328
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
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
1
Admet Alog P98
2.885
Admet Ext Ppb
5.6831
Drug Likeness
0.735
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
3
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
16
Organic Count
21
Rad Of Gyration
3.1058
Shadow Xyfrac
0.68358
Shadow Xzfrac
0.82918
Shadow Yzfrac
0.79753
Strain Energy
31.37
Es Count Ss Ch2
0
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
285.1
Molecular Sasa
465.565
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.2506
Shadow Ylength
8.8942
Shadow Zlength
3.40023
Admet Bbb Level
2
Isomeric Smiles
CN1C2=CC=CC=C2C(=O)C3=C(C(=C(C=C31)OC)OC)O
Molecular Savol
411.744
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.30973
Admet Solubility
-3.947
Canonical Smiles
CN1C2=CC=CC=C2C(=O)C3=C(C(=C(C=C31)OC)OC)O
Herb Alias Names
5489-57-6ArborininArbornine1-hydroxy-2,3-dimethoxy-10-methylacridin-9-one9-Acridanone, 1-hydroxy-2,3-dimethoxy-10-methyl-16XG8UE6399(10H)-Acridinone, 1-hydroxy-2,3-dimethoxy-10-methyl-NSC 94650NSC-94650
Minimized Energy
6.65
Molecular Weight
285.100
Molecular Volume
219.17
Molecular Weight
285.29 g/mol
Num Macro Chains
0
Molecular Formula
C16H15NO4
Molecular Formula
C16H15NO4
Molecular Formula
C16H15NO4
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
86.1786
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.51
Admet Ext Hepatotoxic
-0.906371
Admet Unknown Alog P98
0
Molecular Surface Area
291.74
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.185
Admet Ext Ppb Applicability#Md
11.0841
Fda Maximum Daily Dose (Fdamdd)
0.282
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.4765
Admet Ext Ppb Applicability#Mdpvalue
0.443106
Molecular Fractional Polar Surface Area
0.202
Admet Ext Hepatotoxic Applicability#Md
12.1896
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001026
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000073
Quantitative Estimate Of Drug Likeness（Qed）
0.735