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: 9Ingredient: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26856
- Core Entity Id
- 33043
- Source Entity Count
- 1
- Preferred Name
- Murrayanine
- Name En
- Pubchem Id
- 96942
- Smiles Canonical
- COC1=CC(=CC2=C1NC3=CC=CC=C32)C=O
- Molecular Formula
- C14H11NO2
- Molecular Weight
- 225.2470
- Inchikey
- FWNZQNAJETXQPP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H11NO2/c1-17-13-7-9(8-16)6-11-10-4-2-3-5-12(10)15-14(11)13/h2-8,15H,1H3
- Isomeric Smiles
- COC1=CC(=CC2=C1NC3=CC=CC=C32)C=O
- Cas Id
- Ob Score
- Mol Logp
- 3.1422
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6810
- Polar Surface Area
- 42.0900
- Molecular Volume
- 170.4700
- Alogp
- 3.0660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Murrayanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Murrayanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Murrayanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Murrayanine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
murrayanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Methoxy-9H-carbazole-3-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methoxy-9H-carbazole-3-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methoxy-9H-carbazole-3-carboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methoxy-9H-carbazole-3-carboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Formyl-1-methoxycarbazole
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Formyl-1-methoxycarbazole
Role
alias
Source
itcmdb_public
Preferred
No
Name
3NIN8IA768
Role
alias
Source
HERB_v2
Preferred
No
Name
3NIN8IA768
Role
alias
Source
itcmdb_public
Preferred
No
Name
723-97-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
723-97-7
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-Carbazole-3-carboxaldehyde, 1-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-Carbazole-3-carboxaldehyde, 1-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 94931
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 94931
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3NIN8IA768
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3NIN8IA768
Role
alias
Source
itcmdb_public
Preferred
No
Name
山黄皮; 印度九里香; 远东九里香; 狭果山小橘根; 九里香; 豆叶九里香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DOU YE JIU LI XIANG; SHAN HUANG PI; YIN DU JIU LI XIANG; YUAN DONG JIU LI XIANG; XIA GUO SHAN XIAO JU GEN; JIU LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
EuchretaIeaf Common Jasminorange; HoIIowed Wampee; Indian Common jasminorange; Siamense Common Jasminorange; Narrowfruit Glycosmis Root*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Methoxy-9H-carbazole-3-carbaldehyde1-Methoxy-9H-carbazole-3-carboxaldehyde3-Formyl-1-methoxycarbazole3NIN8IA768723-97-79H-Carbazole-3-carboxaldehyde, 1-methoxy-NSC 94931UNII-3NIN8IA768山黄皮; 印度九里香; 远东九里香; 狭果山小橘根; 九里香; 豆叶九里香DOU YE JIU LI XIANG; SHAN HUANG PI; YIN DU JIU LI XIANG; YUAN DONG JIU LI XIANG; XIA GUO SHAN XIAO JU GEN; JIU LI XIANGEuchretaIeaf Common Jasminorange; HoIIowed Wampee; Indian Common jasminorange; Siamense Common Jasminorange; Narrowfruit Glycosmis Root*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036000
Npass
NPC187501
Tcmid
15110
Sym Map
SMIT25539
Pub Chem
96942
Tcmbank
TCMBANKIN018772TCMBANKIN056705
Etcm Ingredient
Murrayanine
Itcmdb Generated
ITX-INGREDIENT-25C49388F8C6ITX-INGREDIENT-752E4375DD1E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73452
Jx
2.45339
Jy
2.52904
Bic
0.78105
Cic
0.35294
Phi
2.19617
Sic
0.91365
Log D
2.478
Sc 0
17
Sc 1
19
Sc 2
27
Type
Other ingredients
Alog P
3.066
Chi 0
11.8281
Chi 1
8.33003
Chi 2
7.1858
In Ch I
InChI=1S/C14H11NO2/c1-17-13-7-9(8-16)6-11-10-4-2-3-5-12(10)15-14(11)13/h2-8,15H,1H3
Mol Wt
225.247
Pmi X
84.5987
Energy
54.44
Sc 3 C
6
Sc 3 P
39
Smiles
COC1=CC(=CC2=C1NC3=CC=CC=C32)C=O
Zagreb
92
Chi 3 C
0.9457
Chi 3 P
6.59147
Chi V 0
9.35794
Chi V 1
5.3688
Chi V 2
3.93416
Kappa 1
12.0554
Kappa 2
4.93827
Kappa 3
2.0618
Mol Log P
3.142200000000001
Sc 3 Ch
0
Version
v2
Alog P Mr
66.526
Chi 3 Ch
0
Dipole X
-0.54135
Dipole Y
-3.36414
Dipole Z
0.00026
Iac Mean
1.47318
In Ch Ikey
FWNZQNAJETXQPP-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
山黄皮; 印度九里香; 远东九里香; 狭果山小橘根; 九里香; 豆叶九里香
Admet Bbb
0.14
Chi V 3 C
0.43415
Chi V 3 P
2.9574
Es Sum D O
10.91
Es Sum T N
0
E Adj Equ
219.777
E Adj Mag
310.764
Hba Count
2
Hbd Count
1
Iac Total
41.2492
Jurs Rasa
0.77366
Jurs Rncg
0.29438
Jurs Rncs
6.05614
Jurs Rpcg
0.37907
Jurs Rpcs
13.3673
Jurs Rpsa
0.22633
Jurs Sasa
395.852
Jurs Tasa
306.255
Jurs Tpsa
89.597
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
65.7061
Shadow Xz
32.9384
Shadow Yz
22.927
Shadow Nu
3.46985
Tcm Name2
DOU YE JIU LI XIANG; SHAN HUANG PI; YIN DU JIU LI XIANG; YUAN DONG JIU LI XIANG; XIA GUO SHAN XIAO JU GEN; JIU LI XIANG
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/6080.mol2
Reference
11, 658, 2569, 5367
Chi V 3 Ch
0
Dipole Mag
3.40741
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
5.309
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.0516
Kappa 2 Am
3.71434
Kappa 3 Am
1.43757
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
1
Es Count T N
0
Es Sum Aa Ch
11.617
Es Sum Aa Nh
3.307
Es Sum Aaa C
4.092
Es Sum Aas C
1.319
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.837
Es Sum Dss C
0
Es Sum S Ch3
1.606
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-121.479
Jurs Dpsa 3
44.6638
Jurs Fnsa 1
0.65343
Jurs Fnsa 2
-0.77163
Jurs Fnsa 3
-0.08913
Jurs Fpsa 1
0.34656
Jurs Fpsa 2
0.13683
Jurs Fpsa 3
0.0237
Jurs Pnsa 1
258.665
Jurs Pnsa 2
-305.448
Jurs Pnsa 3
-35.2788
Jurs Ppsa 1
137.187
Jurs Ppsa 3
9.38502
Jurs Wnsa 1
102.393
Jurs Wnsa 2
-120.912
Jurs Wnsa 3
-13.9652
Jurs Wpsa 1
54.3057
Jurs Wpsa 3
3.71508
Num Pi Bonds
0
Tcm Name En
EuchretaIeaf Common Jasminorange; HoIIowed Wampee; Indian Common jasminorange; Siamense Common Jasminorange; Narrowfruit Glycosmis Root*
Admet Psa 2 D
41.285
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
3
Num H Donors
1
Admet Alog P98
3.066
Admet Ext Ppb
2.04757
Drug Likeness
0.681
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
1
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
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
15
Organic Count
17
Rad Of Gyration
2.83381
Shadow Xyfrac
0.66424
Shadow Xzfrac
0.82109
Shadow Yzfrac
0.80423
Strain Energy
32.18
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
225.079
Molecular Sasa
403.611
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.7981
Shadow Ylength
8.38429
Shadow Zlength
3.40016
Admet Bbb Level
1
Isomeric Smiles
COC1=CC(=CC2=C1NC3=CC=CC=C32)C=O
Molecular Savol
359.397
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.495877
Admet Solubility
-4.687
Canonical Smiles
COC1=CC(=CC2=C1NC3=CC=CC=C32)C=O
Herb Alias Names
1-Methoxy-9H-carbazole-3-carbaldehyde723-97-79H-Carbazole-3-carboxaldehyde, 1-methoxy-1-Methoxy-9H-carbazole-3-carboxaldehydeNSC 94931NSC-949313-Formyl-1-methoxycarbazoleUNII-3NIN8IA7683NIN8IA768
Minimized Energy
22.26
Molecular Weight
225.080
Molecular Volume
170.47
Molecular Weight
225.24 g/mol
Num Macro Chains
0
Molecular Formula
C14H11NO2
Molecular Formula
C14H11NO2
Molecular Formula
C14H11NO2
Num Rotatable Bonds
2
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
70.842
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.991
Admet Ext Hepatotoxic
-1.3994
Admet Unknown Alog P98
0
Molecular Surface Area
224.35
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
3
Molecular Polar Surface Area
42.09
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.175
Admet Ext Ppb Applicability#Md
9.75483
Fda Maximum Daily Dose (Fdamdd)
0.642
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.3424
Admet Ext Ppb Applicability#Mdpvalue
0.950293
Molecular Fractional Polar Surface Area
0.187
Admet Ext Hepatotoxic Applicability#Md
9.95408
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.099291
Quantitative Estimate Of Drug Likeness（Qed）
0.681