ITCMDBv1
IngredientID 32994

Securitinine

C14H17NO3

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32994
Core Entity Id
39866
Source Entity Count
1
Preferred Name
Securitinine
Name En
Pubchem Id
101091318
Smiles Canonical
COC1CCN2C(C1)C34CC2C=CC3=CC(=O)O4
Molecular Formula
C14H17NO3
Molecular Weight
247.2940
Inchikey
YKLWRYOORWTCQQ-UHXUPSOCSA-N
Inchi
InChI=1S/C14H17NO3/c1-17-11-4-5-15-10-3-2-9-6-13(16)18-14(9,8-10)12(15)7-11/h2-3,6,10-12H,4-5,7-8H2,1H3/t10-,11+,12+,14+/m1/s1
Isomeric Smiles
CO[C@H]1CCN2[C@@H](C1)[C@]34C[C@H]2C=CC3=CC(=O)O4
Cas Id
Ob Score
Mol Logp
1.0299
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.6490
Polar Surface Area
38.7600
Molecular Volume
200.9900
Alogp
0.3720

Names

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

Name
Securitinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Securitinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Securitinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
securitinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,4S,8S)-4-methoxy-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,4S,8S)-4-methoxy-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
13861-71-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
13861-71-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762326
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762326
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4449278
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4449278
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0113828
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0113828
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-77778
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-77778
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7359
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7359
Role
alias
Source
HERB_v2
Preferred
No
Name
一叶萩
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YI YE QIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Suffrutescent Securinega
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2S,4S,8S)-4-methoxy-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one13861-71-7AKOS040762326CHEMBL4449278CS-0113828DA-77778HY-N7359一叶萩YI YE QIUSuffrutescent Securinega

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN043600
Npass
NPC219628
Tcmid
19629
Pub Chem
101091318
Tcmbank
TCMBANKIN030874TCMBANKIN057214
Etcm Ingredient
Securitinine
Itcmdb Generated
ITX-INGREDIENT-6E6F8899B153ITX-INGREDIENT-7B4C6F359A16

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.9477
Jx
1.68751
Jy
1.76914
Bic
0.86101
Cic
0.22222
Phi
2.13887
Sic
0.9467
Log D
-0.115
Sc 0
18
Sc 1
21
Sc 2
33
Alog P
0.372
Chi 0
12.3281
Chi 1
8.72631
Chi 2
8.37431
In Ch I
InChI=1S/C14H17NO3/c1-17-11-4-5-15-10-3-2-9-6-13(16)18-14(9,8-10)12(15)7-11/h2-3,6,10-12H,4-5,7-8H2,1H3/t10-,11+,12+,14+/m1/s1
Mol Wt
247.294
Pmi X
127.212
Energy
60.96
Sc 3 C
10
Sc 3 P
50
Smiles
COC1CCN2C(C1)C34CC2C=CC3=CC(=O)O4
Zagreb
108
Chi 3 C
1.58211
Chi 3 P
7.69023
Chi V 0
10.4645
Chi V 1
6.64686
Chi V 2
5.67656
Kappa 1
11.7959
Kappa 2
3.99632
Kappa 3
1.536
Mol Log P
1.0299
Sc 3 Ch
0
Alog P Mr
67.727
Chi 3 Ch
0
Dipole X
3.73157
Dipole Y
2.15664
Dipole Z
0.5481
Iac Mean
1.48514
In Ch Ikey
YKLWRYOORWTCQQ-UHXUPSOCSA-N
Is Chiral
0
Tcm Name
一叶萩
Admet Bbb
-0.648
Chi V 3 C
0.86789
Chi V 3 P
4.94837
Es Sum D O
11.635
Es Sum T N
0
E Adj Equ
268.564
E Adj Mag
398.93
Hba Count
3
Hbd Count
0
Iac Total
51.9802
Jurs Rasa
0.75137
Jurs Rncg
0.27487
Jurs Rncs
5.24247
Jurs Rpcg
0.47625
Jurs Rpcs
2.99074
Jurs Rpsa
0.24862
Jurs Sasa
388.305
Jurs Tasa
291.764
Jurs Tpsa
96.541
Num Atoms
18
Num Bonds
21
Num Rings
4
Shadow Xy
56.9847
Shadow Xz
37.4047
Shadow Yz
36.2794
Shadow Nu
1.47578
Tcm Name2
YI YE QIU
V Adj Equ
180.281
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/7627.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
4.34467
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
11.238
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.9074
Kappa 2 Am
3.52969
Kappa 3 Am
1.31841
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.963
Es Sum Dss C
0.879
Es Sum S Ch3
1.772
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.491
Jurs Dpsa 1
11.1797
Jurs Dpsa 3
36.8374
Jurs Fnsa 1
0.4856
Jurs Fnsa 2
-0.67365
Jurs Fnsa 3
-0.0788
Jurs Fpsa 1
0.51439
Jurs Fpsa 2
0.30957
Jurs Fpsa 3
0.01607
Jurs Pnsa 1
188.562
Jurs Pnsa 2
-261.58
Jurs Pnsa 3
-30.5948
Jurs Ppsa 1
199.742
Jurs Ppsa 3
6.2427
Jurs Wnsa 1
73.2197
Jurs Wnsa 2
-101.573
Jurs Wnsa 3
-11.8801
Jurs Wpsa 1
77.5608
Jurs Wpsa 3
2.42407
Num Pi Bonds
0
Tcm Name En
Suffrutescent Securinega
Admet Psa 2 D
38.513
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
3.978
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.004
Es Sum Sss Nh
0
Es Sum Ssss C
-0.382
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
0.373
Admet Ext Ppb
-2.84738
Drug Likeness
0.649
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
2
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
18
Organic Count
18
Rad Of Gyration
2.20862
Shadow Xyfrac
0.71131
Shadow Xzfrac
0.64561
Shadow Yzfrac
0.66832
Strain Energy
13.38
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
247.121
Molecular Sasa
403.573
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.24674
Shadow Ylength
8.66376
Shadow Zlength
6.26564
Admet Bbb Level
3
Isomeric Smiles
CO[C@H]1CCN2[C@@H](C1)[C@]34C[C@H]2C=CC3=CC(=O)O4
Molecular Savol
351.865
Num Atom Classes
18
Num Bridge Bonds
9
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.79442
Admet Solubility
-2.311
Canonical Smiles
COC1CCN2C(C1)C34CC2C=CC3=CC(=O)O4
Herb Alias Names
13861-71-7(1S,2S,4S,8S)-4-methoxy-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-oneCHEMBL4449278HY-N7359AKOS040762326DA-77778CS-0113828
Minimized Energy
47.58
Molecular Weight
247.120
Molecular Volume
200.99
Molecular Weight
247.29 g/mol
Num Macro Chains
0
Molecular Formula
C14H17NO3
Molecular Formula
C14H17NO3
Molecular Formula
C14H17NO3
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
50.6771
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.168
Admet Ext Hepatotoxic
-5.95838
Admet Unknown Alog P98
0
Molecular Surface Area
233.21
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
38.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.125
Admet Ext Ppb Applicability#Md
17.6703
Fda Maximum Daily Dose (Fdamdd)
0.937
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.6662
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.166
Admet Ext Hepatotoxic Applicability#Md
11.4484
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001353
Quantitative Estimate Of Drug Likeness（Qed）
0.656