ITCMDBv1
IngredientID 9964

Aknadicine

C19H23NO5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9964
Core Entity Id
14242
Source Entity Count
1
Preferred Name
Aknadicine
Name En
Pubchem Id
442156
Smiles Canonical
COC1=C(C2=C(CCC34C2(CCN3)CC(=O)C(=C4OC)OC)C=C1)O
Molecular Formula
C19H23NO5
Molecular Weight
345.3950
Inchikey
KTRLYLXLXTXHPM-RBUKOAKNSA-N
Inchi
InChI=1S/C19H23NO5/c1-23-13-5-4-11-6-7-19-17(25-3)16(24-2)12(21)10-18(19,8-9-20-19)14(11)15(13)22/h4-5,20,22H,6-10H2,1-3H3/t18-,19+/m0/s1
Isomeric Smiles
COC1=C(C2=C(CC[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC)C=C1)O
Cas Id
Ob Score
Mol Logp
1.7941
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
3
Drug Likeness
0.8700
Polar Surface Area
77.0200
Molecular Volume
285.3700
Alogp
1.0490

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Aknadicine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aknadicine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aknadicine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
aknadicine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,10S)-3-hydroxy-4,11,12-trimethoxy-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,10S)-3-hydroxy-4,11,12-trimethoxy-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
24148-89-8
Role
alias
Source
HERB_v2
Preferred
No
Name
24148-89-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CCN
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CCN
Role
alias
Source
HERB_v2
Preferred
No
Name
C09325
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09325
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2529
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2529
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID90964248
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID90964248
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10331751
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10331751
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27105707
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105707
Role
alias
Source
itcmdb_public
Preferred
No
Name
汝南
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RU LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hernandialeaf Stephania
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,10S)-3-hydroxy-4,11,12-trimethoxy-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one24148-89-8AC1L9CCNC09325CHEBI:2529DTXCID90964248DTXSID10331751Q27105707汝南RU LANHernandialeaf Stephania

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN015022
Npass
NPC233086
Tcmid
822
Pub Chem
442156
Tcmbank
TCMBANKIN026727TCMBANKIN054544
Etcm Ingredient
Aknadicine
Itcmdb Generated
ITX-INGREDIENT-B200EE6AEA4DITX-INGREDIENT-F18C3B3D0C8E

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.62346
Jx
1.96764
Jy
2.05908
Bic
0.71831
Cic
1.02039
Phi
3.8621
Sic
0.78027
Log D
-0.176
Sc 0
25
Sc 1
28
Sc 2
44
Alog P
1.049
Chi 0
17.8196
Chi 1
12.042
Chi 2
10.8634
In Ch I
InChI=1S/C19H23NO5/c1-23-13-5-4-11-6-7-19-17(25-3)16(24-2)12(21)10-18(19,8-9-20-19)14(11)15(13)22/h4-5,20,22H,6-10H2,1-3H3/t18-,19+/m0/s1
Mol Wt
345.395
Pmi X
160.6
Energy
44.24
Sc 3 C
15
Sc 3 P
71
Smiles
COC1=C(C2=C(CCC34C2(CCN3)CC(=O)C(=C4OC)OC)C=C1)O
Zagreb
144
Chi 3 C
2.05856
Chi 3 P
10.6422
Chi V 0
14.7704
Chi V 1
8.54685
Chi V 2
6.98121
Kappa 1
18.3673
Kappa 2
6.55785
Kappa 3
2.3043
Mol Log P
1.7941
Sc 3 Ch
0
Alog P Mr
93.302
Chi 3 Ch
0
Dipole X
-1.6583
Dipole Y
1.75038
Dipole Z
2.48545
Iac Mean
1.49408
In Ch Ikey
KTRLYLXLXTXHPM-RBUKOAKNSA-N
Is Chiral
0
Tcm Name
汝南
Admet Bbb
-1.059
Chi V 3 C
1.20806
Chi V 3 P
6.20818
Es Sum D O
12.855
Es Sum T N
0
E Adj Equ
397.214
E Adj Mag
568.43
Hba Count
4
Hbd Count
2
Iac Total
71.716
Jurs Rasa
0.77235
Jurs Rncg
0.1625
Jurs Rncs
4.94493
Jurs Rpcg
0.20649
Jurs Rpcs
0.74812
Jurs Rpsa
0.22764
Jurs Sasa
494.403
Jurs Tasa
381.853
Jurs Tpsa
112.55
Num Atoms
25
Num Bonds
28
Num Rings
4
Shadow Xy
80.8388
Shadow Xz
62.3167
Shadow Yz
39.2127
Shadow Nu
2.02936
Tcm Name2
RU LAN
V Adj Equ
271.958
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/255.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.46284
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
10.928
Es Sum Ss O
16.433
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.8747
Kappa 2 Am
5.72173
Kappa 3 Am
1.9421
Num Hdonors
2
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
1
Es Count T N
0
Es Sum Aa Ch
3.787
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.461
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.753
Es Sum S Ch3
4.618
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.589
Es Sum Sss N
0
Jurs Dpsa 1
-54.8255
Jurs Dpsa 3
51.9687
Jurs Fnsa 1
0.55544
Jurs Fnsa 2
-1.22341
Jurs Fnsa 3
-0.08333
Jurs Fpsa 1
0.44455
Jurs Fpsa 2
0.40609
Jurs Fpsa 3
0.02178
Jurs Pnsa 1
274.614
Jurs Pnsa 2
-604.855
Jurs Pnsa 3
-41.1966
Jurs Ppsa 1
219.789
Jurs Ppsa 3
10.7721
Jurs Wnsa 1
135.77
Jurs Wnsa 2
-299.042
Jurs Wnsa 3
-20.3677
Jurs Wpsa 1
108.664
Jurs Wpsa 3
5.32577
Num Pi Bonds
0
Tcm Name En
Hernandialeaf Stephania
Admet Psa 2 D
77.716
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.335
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-1.096
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
1.049
Admet Ext Ppb
-9.99478
Drug Likeness
0.87
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
6
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
20
Organic Count
25
Rad Of Gyration
2.51755
Shadow Xyfrac
0.67791
Shadow Xzfrac
0.62191
Shadow Yzfrac
0.66732
Strain Energy
19.63
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
345.158
Molecular Sasa
529.306
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2599
Shadow Ylength
8.36238
Shadow Zlength
7.02679
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C2=C(CC[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC)C=C1)O
Molecular Savol
459.983
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.23156
Admet Solubility
-3.158
Canonical Smiles
COC1=C(C2=C(CCC34C2(CCN3)CC(=O)C(=C4OC)OC)C=C1)O
Herb Alias Names
C0932524148-89-8(1S,10S)-3-hydroxy-4,11,12-trimethoxy-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-oneAC1L9CCNDTXSID10331751(1S,10S)-3-hydroxy-4,11,12-trimethoxy-17-azatetracyclo(8.4.3.01,10.02,7)heptadeca-2(7),3,5,11-tetraen-13-oneCHEBI:2529DTXCID90964248Q27105707
Minimized Energy
24.61
Molecular Weight
345.160
Molecular Volume
285.37
Molecular Weight
345.4 g/mol
Num Macro Chains
0
Molecular Formula
C19H23NO5
Molecular Formula
C19H23NO5
Molecular Formula
C19H23NO5
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
112.172
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.032
Admet Ext Hepatotoxic
-8.9098
Admet Unknown Alog P98
0
Molecular Surface Area
349.94
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
77.02
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.211
Admet Ext Ppb Applicability#Md
11.7349
Fda Maximum Daily Dose (Fdamdd)
0.940
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.4718
Admet Ext Ppb Applicability#Mdpvalue
0.163798
Molecular Fractional Polar Surface Area
0.22
Admet Ext Hepatotoxic Applicability#Md
10.9124
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000098
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.008159
Quantitative Estimate Of Drug Likeness（Qed）
0.870