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Herb: 1Ingredient: 1Target: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23841
- Core Entity Id
- 29683
- Source Entity Count
- 1
- Preferred Name
- Koenimbin
- Name En
- Pubchem Id
- 97487
- Smiles Canonical
- CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C=C(C=C4)OC
- Molecular Formula
- C19H19NO2
- Molecular Weight
- 293.3660
- Inchikey
- OSERHKINMDLESD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H19NO2/c1-11-9-15-14-10-12(21-4)5-6-16(14)20-17(15)13-7-8-19(2,3)22-18(11)13/h5-10,20H,1-4H3
- Isomeric Smiles
- CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C=C(C=C4)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.8223
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6980
- Polar Surface Area
- 34.2500
- Molecular Volume
- 225.6900
- Alogp
- 4.0940
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Koenimbin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Koenimbin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Koenimbin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Koenimbine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Koenimbine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Koenimbine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Koenimbine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
21087-98-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
21087-98-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3,11-Dihydro-8-methoxy-3,3,5-trimethylpyrano(3,2-a)carbazole
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,11-Dihydro-8-methoxy-3,3,5-trimethylpyrano(3,2-a)carbazole
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Methoxy-3,3,5-trimethyl-3,11-dihydropyrano[3,2-a]carbazole
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Methoxy-3,3,5-trimethyl-3,11-dihydropyrano[3,2-a]carbazole
Role
alias
Source
HERB_v2
Preferred
No
Name
8-methoxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazole
Role
alias
Source
HERB_v2
Preferred
No
Name
8-methoxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazole
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kenimbine
Role
alias
Source
HERB_v2
Preferred
No
Name
Kenimbine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Koenimbin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Koenimbin
Role
alias
Source
HERB_v2
Preferred
No
Name
Koenimbine?
Role
alias
Source
HERB_v2
Preferred
No
Name
Koenimbine?
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC127152
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC127152
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyrano(3,2-a)carbazole, 3,11-dihydro-8-methoxy-3,3,5-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrano(3,2-a)carbazole, 3,11-dihydro-8-methoxy-3,3,5-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Koenimbine21087-98-93,11-Dihydro-8-methoxy-3,3,5-trimethylpyrano(3,2-a)carbazole8-Methoxy-3,3,5-trimethyl-3,11-dihydropyrano[3,2-a]carbazole8-methoxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazoleKenimbineKoenimbine?NSC127152Pyrano(3,2-a)carbazole, 3,11-dihydro-8-methoxy-3,3,5-trimethyl-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032230HBIN032231
Npass
NPC162484NPC299767
Tcmid
1224531406
Pub Chem
97487
Tcmbank
TCMBANKIN021740TCMBANKIN036716TCMBANKIN059953
Etcm Ingredient
Koenimbine
Itcmdb Generated
ITX-INGREDIENT-116A39C22B28ITX-INGREDIENT-360E163A862DITX-INGREDIENT-C6DE1B9FE748
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.91612
Jx
1.98621
Jy
2.0477
Bic
0.77973
Cic
0.47619
Phi
2.52368
Sic
0.89158
Log D
4.094
Sc 0
21
Sc 1
24
Sc 2
37
Alog P
4.094
Chi 0
14.6125
Chi 1
10.0716
Chi 2
9.98296
In Ch I
InChI=1S/C19H19NO2/c1-11-9-15-14-10-12(21-4)5-6-16(14)20-17(15)13-7-8-19(2,3)22-18(11)13/h5-10,20H,1-4H3
Mol Wt
293.366
Pmi X
71.7904
Energy
64.33
Sc 3 C
11
Sc 3 P
51
Smiles
CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C=C(C=C4)OCc1(OC([H])([H])[H])c([H])c2c(n([H])c3c2c([H])c([H])c(OC(C([H])([H])[H])(C([H])([H])[H])C([H])=C4[H])c34)c([H])c1[H]
Zagreb
122
Chi 3 C
2.28889
Chi 3 P
8.4043
Chi V 0
12.3579
Chi V 1
7.08002
Chi V 2
5.97529
Kappa 1
14.5833
Kappa 2
5.27392
Kappa 3
2.49134
Mol Log P
4.822320000000004
Sc 3 Ch
0
Alog P Mr
84.327
Chi 3 Ch
0
Dipole X
-0.74793
Dipole Y
-1.15028
Dipole Z
0.0563
Iac Mean
1.39146
In Ch Ikey
OSERHKINMDLESD-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
印度九里香
Admet Bbb
0.591
Chi V 3 C
1.20664
Chi V 3 P
4.00646
Es Sum D O
0
Es Sum T N
0
E Adj Equ
318.662
E Adj Mag
459.5
Hba Count
2
Hbd Count
1
Iac Total
52.8757
Jurs Rasa
0.88282
Jurs Rncg
0.27217
Jurs Rncs
6.35736
Jurs Rpcg
0.22814
Jurs Rpcs
0
Jurs Rpsa
0.11717
Jurs Sasa
464.542
Jurs Tasa
410.111
Jurs Tpsa
54.431
Num Atoms
21
Num Bonds
24
Num Rings
4
Shadow Xy
74.8478
Shadow Xz
49.6478
Shadow Yz
27.5008
Shadow Nu
2.42712
Tcm Name2
YIN DU JIU LI XIANG
V Adj Equ
218.92
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/4715.mol2/TCM_database/2007_3d_all/12249.mol2
Reference
11
Chi V 3 Ch
0
Dipole Mag
1.37321
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
11.364
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.6264
Kappa 2 Am
4.19735
Kappa 3 Am
1.89247
Num Hdonors
1
Num Chains
3
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
10.256
Es Sum Aa Nh
3.497
Es Sum Aaa C
4.584
Es Sum Aas C
2.907
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.244
Es Sum Dss C
0
Es Sum S Ch3
5.815
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-254.898
Jurs Dpsa 3
32.5307
Jurs Fnsa 1
0.77435
Jurs Fnsa 2
-0.99373
Jurs Fnsa 3
-0.0608
Jurs Fpsa 1
0.22564
Jurs Fpsa 2
0.08671
Jurs Fpsa 3
0.00923
Jurs Pnsa 1
359.72
Jurs Pnsa 2
-461.628
Jurs Pnsa 3
-28.2401
Jurs Ppsa 1
104.822
Jurs Ppsa 3
4.2906
Jurs Wnsa 1
167.105
Jurs Wnsa 2
-214.446
Jurs Wnsa 3
-13.1187
Jurs Wpsa 1
48.6944
Jurs Wpsa 3
1.99317
Num Pi Bonds
0
Tcm Name En
Indian Common JasminorangeIndian Common jasminorange
Admet Psa 2 D
32.915
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
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
-0.255
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
4.094
Admet Ext Ppb
6.8395
Drug Likeness
0.698
Es Count Aa Ch
5
Es Count Aa Nh
1
Es Count Aaa C
4
Es Count Aas C
3
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
3
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
17
Num Ring Bonds
20
Organic Count
21
Rad Of Gyration
3.18716
Shadow Xyfrac
0.6891
Shadow Xzfrac
0.59537
Shadow Yzfrac
0.61452
Strain Energy
34.31
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
279.126
Molecular Sasa
463.808
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2266
Shadow Ylength
7.63471
Shadow Zlength
5.86151
Admet Bbb Level
1
Isomeric Smiles
CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C=C(C=C4)OC
Molecular Savol
408.722
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.66502
Admet Solubility
-6.217
Canonical Smiles
CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C=C(C=C4)OC
Herb Alias Names
Koenimbine21087-98-98-methoxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazoleKenimbine8-Methoxy-3,3,5-trimethyl-3,11-dihydropyrano[3,2-a]carbazolePyrano(3,2-a)carbazole, 3,11-dihydro-8-methoxy-3,3,5-trimethyl-Koenimbine?3,11-Dihydro-8-methoxy-3,3,5-trimethylpyrano(3,2-a)carbazoleNSC127152
Minimized Energy
30.02
Molecular Weight
293.140
Molecular Volume
225.69
Molecular Weight
279.333293.4 g/mol
Num Macro Chains
0
Molecular Formula
C19H19NO2
Molecular Formula
C18H17NO2C19H19NO2
Molecular Formula
C19H19NO2
Num Rotatable Bonds
1
Num Aromatic Bonds
15
Num Aromatic Rings
3
Num Explicit Atoms
21
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
50.0335
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-5.62
Admet Ext Hepatotoxic
1.49797
Admet Unknown Alog P98
0
Molecular Surface Area
285.82
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
3
Molecular Polar Surface Area
34.25
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.107
Admet Ext Ppb Applicability#Md
12.8647
Fda Maximum Daily Dose (Fdamdd)
0.919
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.2132
Admet Ext Ppb Applicability#Mdpvalue
0.008813
Molecular Fractional Polar Surface Area
0.119
Admet Ext Hepatotoxic Applicability#Md
11.1658
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00361
Quantitative Estimate Of Drug Likeness（Qed）
0.698