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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26855
- Core Entity Id
- 33042
- Source Entity Count
- 1
- Preferred Name
- Murrayafoline a
- Name En
- Pubchem Id
- 375150
- Smiles Canonical
- COc1cc(C)cc2c1[nH]c1ccccc12
- Molecular Formula
- C14H13NO
- Molecular Weight
- 211.2640
- Inchikey
- HDETUOZJFUNSKG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H13NO/c1-9-7-11-10-5-3-4-6-12(10)15-14(11)13(8-9)16-2/h3-8,15H,1-2H3
- Isomeric Smiles
- CC1=CC2=C(C(=C1)OC)NC3=CC=CC=C32
- Cas Id
- Ob Score
- Mol Logp
- 3.6381
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6530
- Polar Surface Area
- 25.0200
- Molecular Volume
- 168.0600
- Alogp
- 3.7930
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Murrayafoline A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Murrayafoline a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Murrayafoline a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
murrayafoline-A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
台湾九里香; 狭果山小橘根; 豆叶九里香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI WAN JIU LI XIANG; XIA GUO SHAN XIAO JU GEN; DOU YE JIU LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Common Jasminorange; Narrowfruit Glycosmis Root*; Euchretaleaf Common Jasminorange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Methoxy-3-methyl-9H-carbazole
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methoxy-3-methyl-9H-carbazole
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methoxy-3-methylcarbazole
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methoxy-3-methylcarbazole
Role
alias
Source
HERB_v2
Preferred
No
Name
4532-33-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
4532-33-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL490667
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL490667
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID80278528
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID80278528
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90327415
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90327415
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD18452402
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD18452402
Role
alias
Source
HERB_v2
Preferred
No
Name
Murrayafolin a
Role
alias
Source
itcmdb_public
Preferred
No
Name
Murrayafolin a
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL19127730
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL19127730
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
murrayafoline-A台湾九里香; 狭果山小橘根; 豆叶九里香TAI WAN JIU LI XIANG; XIA GUO SHAN XIAO JU GEN; DOU YE JIU LI XIANGTaiwan Common Jasminorange; Narrowfruit Glycosmis Root*; Euchretaleaf Common Jasminorange1-Methoxy-3-methyl-9H-carbazole1-methoxy-3-methylcarbazole4532-33-6CHEMBL490667DTXCID80278528DTXSID90327415MFCD18452402Murrayafolin aSCHEMBL19127730
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035998HBIN035999
Npass
NPC242928
Tcmid
1510936037
Pub Chem
375150
Tcmbank
TCMBANKIN053652TCMBANKIN059934
Etcm Ingredient
murrayafoline-A
Itcmdb Generated
ITX-INGREDIENT-79EEE863EE7EITX-INGREDIENT-998FA337995B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.625
Jx
2.48805
Jy
2.55208
Bic
0.77582
Cic
0.375
Phi
1.97673
Sic
0.90625
Log D
3.205
Sc 0
16
Sc 1
18
Sc 2
26
Alog P
3.793
Chi 0
11.121
Chi 1
7.79202
Chi 2
7.0167
In Ch I
InChI=1S/C14H13NO/c1-9-7-11-10-5-3-4-6-12(10)15-14(11)13(8-9)16-2/h3-8,15H,1-2H3
Mol Wt
211.264
Pmi X
69.3337
Energy
53.51
Sc 3 C
6
Sc 3 P
37
Smiles
c1([H])c([H])c(c2c(c(OC([H])([H])[H])c([H])c(C([H])([H])[H])c2[H])n3[H])c3c([H])c1[H]
Zagreb
88
Chi 3 C
1.03025
Chi 3 P
6.1522
Chi V 0
9.37235
Chi V 1
5.34442
Chi V 2
4.06032
Kappa 1
11.1111
Kappa 2
4.34911
Kappa 3
1.86121
Mol Log P
3.638120000000002
Sc 3 Ch
0
Alog P Mr
64.976
Chi 3 Ch
0
Dipole X
-1.66601
Dipole Y
-1.10657
Dipole Z
0.00007
Iac Mean
1.36112
In Ch Ikey
HDETUOZJFUNSKG-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
台湾九里香; 狭果山小橘根; 豆叶九里香
Admet Bbb
0.639
Chi V 3 C
0.50459
Chi V 3 P
2.94332
Es Sum D O
0
Es Sum T N
0
E Adj Equ
205.899
E Adj Mag
296.423
Hba Count
1
Hbd Count
1
Iac Total
39.4728
Jurs Rasa
0.88802
Jurs Rncg
0.35269
Jurs Rncs
7.25567
Jurs Rpcg
0.41327
Jurs Rpcs
2.69504
Jurs Rpsa
0.11197
Jurs Sasa
382.95
Jurs Tasa
340.069
Jurs Tpsa
42.8813
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
62.7861
Shadow Xz
31.8592
Shadow Yz
22.6886
Shadow Nu
3.36108
Tcm Name2
TAI WAN JIU LI XIANG; XIA GUO SHAN XIAO JU GEN; DOU YE JIU LI XIANG
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/6079.mol2
Reference
11, 2569
Chi V 3 Ch
0
Dipole Mag
2.00001
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
5.406
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.4277
Kappa 2 Am
3.35477
Kappa 3 Am
1.3454
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
12.562
Es Sum Aa Nh
3.399
Es Sum Aaa C
4.711
Es Sum Aas C
2.125
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
3.795
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-190.212
Jurs Dpsa 3
28.5933
Jurs Fnsa 1
0.74835
Jurs Fnsa 2
-0.73755
Jurs Fnsa 3
-0.0642
Jurs Fpsa 1
0.25164
Jurs Fpsa 2
0.05706
Jurs Fpsa 3
0.01046
Jurs Pnsa 1
286.581
Jurs Pnsa 2
-282.442
Jurs Pnsa 3
-24.5839
Jurs Ppsa 1
96.3689
Jurs Ppsa 3
4.00947
Jurs Wnsa 1
109.746
Jurs Wnsa 2
-108.161
Jurs Wnsa 3
-9.4144
Jurs Wpsa 1
36.9045
Jurs Wpsa 3
1.53542
Num Pi Bonds
0
Tcm Name En
Taiwan Common Jasminorange; Narrowfruit Glycosmis Root*; Euchretaleaf Common Jasminorange
Admet Psa 2 D
23.985
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
1
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
2
Num H Donors
1
Admet Alog P98
3.793
Admet Ext Ppb
3.86546
Drug Likeness
0.653
Es Count Aa Ch
6
Es Count Aa Nh
1
Es Count Aaa C
4
Es Count Aas C
2
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
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
15
Organic Count
16
Rad Of Gyration
2.59278
Shadow Xyfrac
0.66215
Shadow Xzfrac
0.81992
Shadow Yzfrac
0.80423
Strain Energy
31.12
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
211.1
Molecular Sasa
395.481
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.428
Shadow Ylength
8.29727
Shadow Zlength
3.40009
Admet Bbb Level
1
Isomeric Smiles
CC1=CC2=C(C(=C1)OC)NC3=CC=CC=C32
Molecular Savol
348.432
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.68111
Admet Solubility
-5.358
Canonical Smiles
CC1=CC2=C(C(=C1)OC)NC3=CC=CC=C32
Herb Alias Names
1-Methoxy-3-methyl-9H-carbazole4532-33-61-methoxy-3-methylcarbazoleMurrayafolin aMFCD18452402DTXSID90327415CHEMBL490667SCHEMBL19127730DTXCID80278528
Minimized Energy
22.39
Molecular Weight
211.100
Molecular Volume
168.06
Molecular Weight
211.259
Num Macro Chains
0
Molecular Formula
C14H13NO
Molecular Formula
C14H13NO
Molecular Formula
C14H13NO
Num Rotatable Bonds
1
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
16
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
44.0028
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.434
Admet Ext Hepatotoxic
2.80625
Admet Unknown Alog P98
0
Molecular Surface Area
220.46
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
25.02
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.111
Admet Ext Ppb Applicability#Md
9.45524
Fda Maximum Daily Dose (Fdamdd)
0.630
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.3686
Admet Ext Ppb Applicability#Mdpvalue
0.980695
Molecular Fractional Polar Surface Area
0.113
Admet Ext Hepatotoxic Applicability#Md
10.2493
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.050892
Quantitative Estimate Of Drug Likeness（Qed）
0.653