Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23839
- Core Entity Id
- 29681
- Source Entity Count
- 1
- Preferred Name
- Koenigicine
- Name En
- Pubchem Id
- 278055
- Smiles Canonical
- CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=CC(=C(C=C42)OC)OC
- Molecular Formula
- C20H21NO3
- Molecular Weight
- 323.3920
- Inchikey
- IUZVYLWUISSZCS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H21NO3/c1-11-8-14-13-9-16(22-4)17(23-5)10-15(13)21-18(14)12-6-7-20(2,3)24-19(11)12/h6-10,21H,1-5H3
- Isomeric Smiles
- CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=CC(=C(C=C42)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.8309
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7340
- Polar Surface Area
- 43.4800
- Molecular Volume
- 266.5100
- Alogp
- 4.5640
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Koenigicine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Koenigicine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
koenigicine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
24123-92-0
Role
alias
Source
HERB_v2
Preferred
No
Name
24123-92-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,9-dimethoxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazole
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,9-dimethoxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazole
Role
alias
Source
HERB_v2
Preferred
No
Name
8,9-dimethoxy-3,3,5-trimethyl-3,11-dihydropyrano[3,2-a]carbazole
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,9-dimethoxy-3,3,5-trimethyl-3,11-dihydropyrano[3,2-a]carbazole
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3893262
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3893262
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kenidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kenidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Kenigicine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kenigicine
Role
alias
Source
HERB_v2
Preferred
No
Name
Kenimbidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Kenimbidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Koenidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Koenidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Koenimbidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Koenimbidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
印度九里香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN DU JIU LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Common Jasminorange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
24123-92-08,9-dimethoxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazole8,9-dimethoxy-3,3,5-trimethyl-3,11-dihydropyrano[3,2-a]carbazoleCHEMBL3893262KenidineKenigicineKenimbidineKoenidineKoenimbidine印度九里香YIN DU JIU LI XIANGIndian Common Jasminorange
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032228
Npass
NPC99417
Tcmid
12243
Pub Chem
278055
Tcmbank
TCMBANKIN022347TCMBANKIN053653
Itcmdb Generated
ITX-INGREDIENT-EC9FFEA3DDFC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.77205
Jx
2.01594
Jy
2.09225
Bic
0.73247
Cic
0.8129
Phi
3.32095
Sic
0.8227
Log D
4.56
Sc 0
24
Sc 1
27
Sc 2
42
Alog P
4.564
Chi 0
17.0601
Chi 1
11.431
Chi 2
11.2431
In Ch I
InChI=1S/C20H21NO3/c1-11-8-14-13-9-16(22-4)17(23-5)10-15(13)21-18(14)12-6-7-20(2,3)24-19(11)12/h6-10,21H,1-5H3
Mol Wt
323.3920000000001
Pmi X
111.282
Energy
74.76
Sc 3 C
13
Sc 3 P
59
Smiles
CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=CC(=C(C=C42)OC)OC
Zagreb
138
Chi 3 C
2.62322
Chi 3 P
9.5936
Chi V 0
14.6115
Chi V 1
8.02572
Chi V 2
6.77544
Kappa 1
17.4156
Kappa 2
6.31065
Kappa 3
2.91985
Mol Log P
4.830920000000004
Sc 3 Ch
0
Alog P Mr
95.831
Chi 3 Ch
0
Dipole X
-1.04942
Dipole Y
-0.33503
Dipole Z
0.05946
Iac Mean
1.41558
In Ch Ikey
IUZVYLWUISSZCS-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
印度九里香
Admet Bbb
0.594
Chi V 3 C
1.39289
Chi V 3 P
4.59233
Es Sum D O
0
Es Sum T N
0
E Adj Equ
375.786
E Adj Mag
536.955
Hba Count
3
Hbd Count
1
Iac Total
63.7013
Jurs Rasa
0.89254
Jurs Rncg
0.21841
Jurs Rncs
2.05939
Jurs Rpcg
0.18676
Jurs Rpcs
1.44348
Jurs Rpsa
0.10745
Jurs Sasa
520.641
Jurs Tasa
464.696
Jurs Tpsa
55.9443
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
87.9871
Shadow Xz
52.8573
Shadow Yz
32.9224
Shadow Nu
2.62946
Tcm Name2
YIN DU JIU LI XIANG
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/4713.mol2
Reference
11
Chi V 3 Ch
0
Dipole Mag
1.1032
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
17.063
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.3913
Kappa 2 Am
5.17843
Kappa 3 Am
2.30084
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
6.178
Es Sum Aa Nh
3.519
Es Sum Aaa C
4.378
Es Sum Aas C
4.619
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.248
Es Sum Dss C
0
Es Sum S Ch3
9.53
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-173.809
Jurs Dpsa 3
35.4379
Jurs Fnsa 1
0.66691
Jurs Fnsa 2
-1.05804
Jurs Fnsa 3
-0.05292
Jurs Fpsa 1
0.33308
Jurs Fpsa 2
0.18975
Jurs Fpsa 3
0.01514
Jurs Pnsa 1
347.225
Jurs Pnsa 2
-550.856
Jurs Pnsa 3
-27.5514
Jurs Ppsa 1
173.416
Jurs Ppsa 3
7.88648
Jurs Wnsa 1
180.779
Jurs Wnsa 2
-286.798
Jurs Wnsa 3
-14.3444
Jurs Wpsa 1
90.2873
Jurs Wpsa 3
4.10602
Num Pi Bonds
0
Tcm Name En
Indian Common Jasminorange
Admet Psa 2 D
41.845
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
3
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
-0.288
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
4.564
Admet Ext Ppb
6.96655
Drug Likeness
0.734
Es Count Aa Ch
3
Es Count Aa Nh
1
Es Count Aaa C
4
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
Es Count S Ch3
5
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
3
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
20
Organic Count
24
Rad Of Gyration
3.42876
Shadow Xyfrac
0.6063
Shadow Xzfrac
0.58461
Shadow Yzfrac
0.59652
Strain Energy
40.52
Es Count Ss Ch2
0
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
323.152
Molecular Sasa
519.489
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.4188
Shadow Ylength
9.4119
Shadow Zlength
5.86386
Admet Bbb Level
1
Isomeric Smiles
CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=CC(=C(C=C42)OC)OC
Molecular Savol
455.453
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.62527
Admet Solubility
-6.773
Canonical Smiles
CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=CC(=C(C=C42)OC)OC
Herb Alias Names
24123-92-0KoenimbidineKenimbidineKenidineKoenidineKenigicine8,9-dimethoxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazoleCHEMBL38932628,9-dimethoxy-3,3,5-trimethyl-3,11-dihydropyrano[3,2-a]carbazole
Minimized Energy
34.24
Molecular Volume
266.51
Molecular Weight
323.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H21NO3
Molecular Formula
C20H21NO3
Num Rotatable Bonds
2
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
24
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
56.0642
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-6.165
Admet Ext Hepatotoxic
-1.28831
Admet Unknown Alog P98
0
Molecular Surface Area
342.58
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
43.48
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.107
Admet Ext Ppb Applicability#Md
13.2469
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.9123
Admet Ext Ppb Applicability#Mdpvalue
0.002329
Molecular Fractional Polar Surface Area
0.126
Admet Ext Hepatotoxic Applicability#Md
11.2872
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002389