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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23842
- Core Entity Id
- 29684
- Source Entity Count
- 1
- Preferred Name
- Koenine
- Name En
- Pubchem Id
- 5318827
- Smiles Canonical
- CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C=C(C=C4)O
- Molecular Formula
- C18H17NO2
- Molecular Weight
- 279.3390
- Inchikey
- VISKLVOLGCYFCW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H17NO2/c1-10-8-14-13-9-11(20)4-5-15(13)19-16(14)12-6-7-18(2,3)21-17(10)12/h4-9,19-20H,1-3H3
- Isomeric Smiles
- CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C=C(C=C4)O
- Cas Id
- Ob Score
- Mol Logp
- 4.5193
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6350
- Polar Surface Area
- 45.2500
- Molecular Volume
- 225.6900
- Alogp
- 4.3540
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Koenine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Koenine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Koenine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
koenine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
28200-63-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
28200-63-7
Role
alias
Source
HERB_v2
Preferred
No
Name
3,11-Dihydro-3,3,5-trimethylpyrano[3,2-a]carbazol-8-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,11-Dihydro-3,3,5-trimethylpyrano[3,2-a]carbazol-8-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-8-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-8-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:173980
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:173980
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801210874
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801210874
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kenine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kenine
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyrano[3,2-a]carbazol-8-ol, 3,11-dihydro-3,3,5-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyrano[3,2-a]carbazol-8-ol, 3,11-dihydro-3,3,5-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
T9B5DU7GNZ
Role
alias
Source
HERB_v2
Preferred
No
Name
T9B5DU7GNZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
mk279
Role
alias
Source
HERB_v2
Preferred
No
Name
mk279
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.
28200-63-73,11-Dihydro-3,3,5-trimethylpyrano[3,2-a]carbazol-8-ol3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-8-olCHEBI:173980DTXSID801210874KeninePyrano[3,2-a]carbazol-8-ol, 3,11-dihydro-3,3,5-trimethyl-T9B5DU7GNZmk279印度九里香YIN DU JIU LI XIANGIndian Common jasminorange
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032232
Npass
NPC160529
Tcmid
12246
Pub Chem
5318827
Tcmbank
TCMBANKIN012802TCMBANKIN056307
Etcm Ingredient
Koenine
Itcmdb Generated
ITX-INGREDIENT-1F9EE942E337ITX-INGREDIENT-8E2A4B27254C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72565
Jx
2.08715
Jy
2.14172
Bic
0.74181
Cic
0.66666
Phi
2.38505
Sic
0.84821
Log D
4.353
Sc 0
21
Sc 1
24
Sc 2
38
Alog P
4.354
Chi 0
14.7757
Chi 1
9.94429
Chi 2
10.3533
In Ch I
InChI=1S/C18H17NO2/c1-10-8-14-13-9-11(20)4-5-15(13)19-16(14)12-6-7-18(2,3)21-17(10)12/h4-9,19-20H,1-3H3
Mol Wt
279.339
Pmi X
82.9496
Energy
63.69
Sc 3 C
12
Sc 3 P
52
Smiles
CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C=C(C=C4)O
Zagreb
124
Chi 3 C
2.57856
Chi 3 P
8.40256
Chi V 0
12.3196
Chi V 1
7.10792
Chi V 2
6.25255
Kappa 1
14.5833
Kappa 2
5
Kappa 3
2.39644
Mol Log P
4.519320000000004
Sc 3 Ch
0
Alog P Mr
84.599
Chi 3 Ch
0
Dipole X
-2.72719
Dipole Y
-1.255
Dipole Z
-0.01924
Iac Mean
1.39146
In Ch Ikey
VISKLVOLGCYFCW-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
印度九里香
Admet Bbb
0.483
Chi V 3 C
1.34958
Chi V 3 P
4.07177
Es Sum D O
0
Es Sum T N
0
E Adj Equ
324.142
E Adj Mag
474.842
Hba Count
1
Hbd Count
2
Iac Total
52.8757
Jurs Rasa
0.83388
Jurs Rncg
0.27373
Jurs Rncs
14.2543
Jurs Rpcg
0.25683
Jurs Rpcs
1.55079
Jurs Rpsa
0.16611
Jurs Sasa
463.132
Jurs Tasa
386.2
Jurs Tpsa
76.9317
Num Atoms
21
Num Bonds
24
Num Rings
4
Shadow Xy
74.7683
Shadow Xz
48.7063
Shadow Yz
30.275
Shadow Nu
2.40579
Tcm Name2
YIN DU JIU LI XIANG
V Adj Equ
218.92
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/4716.mol2
Reference
11
Chi V 3 Ch
0
Dipole Mag
3.00215
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
9.731
Es Sum Ss O
6.121
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.6264
Kappa 2 Am
3.96677
Kappa 3 Am
1.81738
Num Hdonors
2
Num Chains
4
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
7.536
Es Sum Aa Nh
3.445
Es Sum Aaa C
4.232
Es Sum Aas C
3.413
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.208
Es Sum Dss C
0
Es Sum S Ch3
6.174
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-376.666
Jurs Dpsa 3
39.7495
Jurs Fnsa 1
0.90665
Jurs Fnsa 2
-1.19524
Jurs Fnsa 3
-0.08212
Jurs Fpsa 1
0.09334
Jurs Fpsa 2
0.03194
Jurs Fpsa 3
0.00371
Jurs Pnsa 1
419.899
Jurs Pnsa 2
-553.554
Jurs Pnsa 3
-38.0313
Jurs Ppsa 1
43.2332
Jurs Ppsa 3
1.71826
Jurs Wnsa 1
194.469
Jurs Wnsa 2
-256.368
Jurs Wnsa 3
-17.6135
Jurs Wpsa 1
20.0227
Jurs Wpsa 3
0.79578
Num Pi Bonds
0
Tcm Name En
Indian Common jasminorange
Admet Psa 2 D
44.8
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
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
-0.283
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
4.354
Admet Ext Ppb
2.51052
Drug Likeness
0.635
Es Count Aa Ch
4
Es Count Aa Nh
1
Es Count Aaa C
4
Es Count Aas C
4
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
3.20609
Shadow Xyfrac
0.62626
Shadow Xzfrac
0.58967
Shadow Yzfrac
0.61007
Strain Energy
33.97
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
456.753
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.0967
Shadow Ylength
8.46915
Shadow Zlength
5.85947
Admet Bbb Level
1
Isomeric Smiles
CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C=C(C=C4)O
Molecular Savol
402.948
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.46715
Admet Solubility
-5.967
Canonical Smiles
CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C=C(C=C4)O
Herb Alias Names
Kenine28200-63-73,11-Dihydro-3,3,5-trimethylpyrano[3,2-a]carbazol-8-olT9B5DU7GNZmk2793,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-8-olCHEBI:173980DTXSID801210874Pyrano[3,2-a]carbazol-8-ol, 3,11-dihydro-3,3,5-trimethyl-
Minimized Energy
29.72
Molecular Weight
279.130
Molecular Volume
225.69
Molecular Weight
279.3 g/mol
Num Macro Chains
0
Molecular Formula
C18H17NO2
Molecular Formula
C18H17NO2
Molecular Formula
C18H17NO2
Num Rotatable Bonds
0
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
0
Molecular Polar Sasa
79.5044
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.421
Admet Ext Hepatotoxic
2.6064
Admet Unknown Alog P98
0
Molecular Surface Area
283.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
45.25
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.174
Admet Ext Ppb Applicability#Md
14.9076
Fda Maximum Daily Dose (Fdamdd)
0.924
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.102
Admet Ext Ppb Applicability#Mdpvalue
0.000001
Molecular Fractional Polar Surface Area
0.159
Admet Ext Hepatotoxic Applicability#Md
12.7898
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000005
Quantitative Estimate Of Drug Likeness（Qed）
0.635