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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36509
- Core Entity Id
- 43774
- Source Entity Count
- 1
- Preferred Name
- D-securinine
- Name En
- Pubchem Id
- 12305986
- Smiles Canonical
- C1CCN2C(C1)C34CC2C=CC3=CC(=O)O4
- Molecular Formula
- C13H15NO2
- Molecular Weight
- 217.2680
- Inchikey
- SWZMSZQQJRKFBP-GMXVVIOVSA-N
- Inchi
- InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2
- Isomeric Smiles
- C1CCN2C(C1)C34CC2C=CC3=CC(=O)O4
- Cas Id
- Ob Score
- Mol Logp
- 1.4050
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5740
- Polar Surface Area
- 29.5400
- Molecular Volume
- 174.2400
- Alogp
- 1.4490
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Allosecurinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Allosecurinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Allosecurinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
D-securinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
D-securinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Virosecurinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Virosecurinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Virosecurinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
allosecurinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
d-securinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
一叶秋
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
Name
(+)-Virosecurinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2S,8S)-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
(1S,2S,8S)-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
(2-alpha,7-beta,9-beta)-Securinan-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2-alpha,7-beta,9-beta)-Securinan-11-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6S,11aS,11bS)-6,8,9,10,11,11a-Hexahydro-2H-6,11b-methanofuro[2,3-c]pyrido[1,2-a]azepin-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6S,11aS,11bS)-6,8,9,10,11,11a-Hexahydro-2H-6,11b-methanofuro[2,3-c]pyrido[1,2-a]azepin-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
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
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
1857-30-3
Role
alias
Source
HERB_v2
Preferred
No
Name
1857-30-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Allosecurinine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Allosecurinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-alpha,7-alpha-Securinine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-alpha,7-alpha-Securinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
6704-68-3
Role
alias
Source
HERB_v2
Preferred
No
Name
6704-68-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
884-68-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
884-68-4
Role
alias
Source
HERB_v2
Preferred
No
Name
8H-6,11b-Methanofuro[2,3-c]pyrido[1,2-a]azepin-2(6H)-one,9,10,11,11a-tetrahydro-, (6S,11aS,11bS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
8H-6,11b-Methanofuro[2,3-c]pyrido[1,2-a]azepin-2(6H)-one,9,10,11,11a-tetrahydro-, (6S,11aS,11bS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34040
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-34040
Role
alias
Source
HERB_v2
Preferred
No
Name
Allosecurinin
Role
alias
Source
HERB_v2
Preferred
No
Name
Allosecurinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCG-35509
Role
alias
Source
HERB_v2
Preferred
No
Name
CCG-35509
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCG-36484
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCG-36484
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229047
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229047
Role
alias
Source
itcmdb_public
Preferred
No
Name
D05X6H4208
Role
alias
Source
itcmdb_public
Preferred
No
Name
D05X6H4208
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2377
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2377
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-23194
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-23194
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 107414
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 107414
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phyllochrysine
Role
alias
Source
HERB_v2
Preferred
No
Name
Phyllochrysine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Securinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Securinin
Role
alias
Source
HERB_v2
Preferred
No
Name
Virosecurinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Virosecurinin
Role
alias
Source
HERB_v2
Preferred
No
Name
Virosecurinine
Role
alias
Source
HERB_v2
Preferred
No
Name
Securinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
securinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Securinine
Role
alias
Source
HERB_v2
Preferred
No
Name
(6S,11aR,11bS)-9,10,11,11a-Tetrahydro-8H-6,11b-methanofuro[2,3-c]pyrido[1,2-a]azepin-2(6H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5610-40-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Securinan-11-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Securinina
Role
alias
Source
itcmdb_public
Preferred
No
Name
Securininum
Role
alias
Source
HERB_v2
Preferred
No
Name
l-Securinine
Role
alias
Source
HERB_v2
Preferred
No
Name
一叶萩;盘状叶下珠;一叶秋
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YI YE QIU;PAN ZHUANG YE XUA ZHU;PAN ZHUANG YE XIA ZHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Suffrutescent Securinega ;Discoid Leafflower*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AllosecurinineVirosecurinine一叶秋YI YE QIUSuffrutescent Securinega(+)-Virosecurinine(1S,2S,8S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one(2-alpha,7-beta,9-beta)-Securinan-11-one(6S,11aS,11bS)-6,8,9,10,11,11a-Hexahydro-2H-6,11b-methanofuro[2,3-c]pyrido[1,2-a]azepin-2-one14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one1857-30-32-Allosecurinine2-alpha,7-alpha-Securinine6704-68-3884-68-48H-6,11b-Methanofuro[2,3-c]pyrido[1,2-a]azepin-2(6H)-one,9,10,11,11a-tetrahydro-, (6S,11aS,11bS)-AC-34040AllosecurininCCG-35509CCG-36484CHEBI:229047D05X6H4208HY-N2377MS-23194NSC 107414PhyllochrysineSecurininVirosecurininSecurinine(-)-Securinine(6S,11aR,11bS)-9,10,11,11a-Tetrahydro-8H-6,11b-methanofuro[2,3-c]pyrido[1,2-a]azepin-2(6H)-one5610-40-2Securinan-11-oneSecurininaSecurininuml-Securinine一叶萩;盘状叶下珠;一叶秋YI YE QIU;PAN ZHUANG YE XUA ZHU;PAN ZHUANG YE XIA ZHUSuffrutescent Securinega ;Discoid Leafflower*
Cross References
Trusted external identifiers retained for this final record.
Cas
5610-40-2
Hit
C0960C0993
Herb
HBIN015238HBIN024517HBIN048004HBIN043595
Npass
NPC299808NPC72183NPC110875
Tcmid
225132316994019624
Tcm Id
105123666
Pub Chem
12305986267769928095442872
Tcmbank
TCMBANKIN005360TCMBANKIN017613TCMBANKIN045373TCMBANKIN032329TCMBANKIN057212
Etcm Ingredient
AllosecurinineSecurinine
Itcmdb Generated
ITX-INGREDIENT-D27B74C67B71ITX-INGREDIENT-B7C1611566E7ITX-INGREDIENT-CF5CDE8ED8D3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.625
Jx
1.7852
Jy
1.85603
Bic
0.81288
Cic
0.375
Phi
1.62412
Sic
0.90625
Log D
0.401
Sc 0
16
Sc 1
19
Sc 2
30
Alog P
1.449
Chi 0
10.7507
Chi 1
7.79446
Chi 2
7.57144
In Ch I
InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11+,13+/m1/s1InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13+/m0/s1
Mol Wt
217.268
Pmi X
74.5777
Energy
52.35
Sc 3 C
9
Sc 3 P
46
Smiles
C1CCN2C(C1)C34CC2C=CC3=CC(=O)O4
Zagreb
98
Chi 3 C
1.37799
Chi 3 P
6.91995
Chi V 0
9.18599
Chi V 1
6.18641
Chi V 2
5.29026
Kappa 1
9.97229
Kappa 2
3.26666
Kappa 3
1.20415
Mol Log P
1.405
Sc 3 Ch
0
Alog P Mr
61.393
Chi 3 Ch
0
Dipole X
-2.452
Dipole Y
-2.36546
Dipole Z
0.19058
Iac Mean
1.44745
In Ch Ikey
SWZMSZQQJRKFBP-GMXVVIOVSA-NSWZMSZQQJRKFBP-MDZLAQPJSA-NSWZMSZQQJRKFBP-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
一叶秋
Admet Bbb
-0.174
Chi V 3 C
0.75004
Chi V 3 P
4.56349
Es Sum D O
11.515
Es Sum T N
0
E Adj Equ
234.271
E Adj Mag
354.413
Hba Count
2
Hbd Count
0
Iac Total
44.871
Jurs Rasa
0.77201
Jurs Rncg
0.26951
Jurs Rncs
3.69633
Jurs Rpcg
0.57115
Jurs Rpcs
4.96619
Jurs Rpsa
0.22798
Jurs Sasa
357.278
Jurs Tasa
275.823
Jurs Tpsa
81.4551
Num Atoms
16
Num Bonds
19
Num Rings
4
Shadow Xy
53.0161
Shadow Xz
37.9952
Shadow Yz
30.9737
Shadow Nu
1.80263
Tcm Name2
YI YE QIU
V Adj Equ
155.115
V Adj Mag
199.421
Mol2 Path
/TCM_database/2007_3d_all/22529.mol2
Reference
4818
Chi V 3 Ch
0
Dipole Mag
3.41232
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
5.688
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.13661
Kappa 2 Am
2.84416
Kappa 3 Am
1.01504
Num Hdonors
0
Num Chains
1
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
6.041
Es Sum Dss C
0.968
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.541
Jurs Dpsa 1
-170.337
Jurs Dpsa 3
31.7875
Jurs Fnsa 1
0.73838
Jurs Fnsa 2
-0.81993
Jurs Fnsa 3
-0.07791
Jurs Fpsa 1
0.26161
Jurs Fpsa 2
0.13128
Jurs Fpsa 3
0.01106
Jurs Pnsa 1
263.807
Jurs Pnsa 2
-292.942
Jurs Pnsa 3
-27.8336
Jurs Ppsa 1
93.4706
Jurs Ppsa 3
3.95389
Jurs Wnsa 1
94.2526
Jurs Wnsa 2
-104.662
Jurs Wnsa 3
-9.94434
Jurs Wpsa 1
33.395
Jurs Wpsa 3
1.41263
Num Pi Bonds
0
Tcm Name En
Suffrutescent Securinega
Admet Psa 2 D
29.583
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.852
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.923
Es Sum Sss Nh
0
Es Sum Ssss C
-0.281
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
1.449
Admet Ext Ppb
-2.52826
Drug Likeness
0.574
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
0
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
3
Num Fragments
1
Num Hydrogens
15
Num Ring Bonds
18
Organic Count
16
Rad Of Gyration
2.17794
Shadow Xyfrac
0.64446
Shadow Xzfrac
0.65384
Shadow Yzfrac
0.67872
Strain Energy
8.62
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
217.11
Molecular Sasa
371.796
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.2348
Shadow Ylength
8.03762
Shadow Zlength
5.6777
Admet Bbb Level
2
Isomeric Smiles
C1CCN2C(C1)C34CC2C=CC3=CC(=O)O4C1CCN2[C@@H](C1)[C@@]34C[C@@H]2C=CC3=CC(=O)O4C1CCN2[C@@H](C1)[C@]34C[C@H]2C=CC3=CC(=O)O4
Molecular Savol
324.911
Num Atom Classes
16
Num Bridge Bonds
9
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.81443
Admet Solubility
-3.198
Canonical Smiles
C1CCN2C(C1)C34CC2C=CC3=CC(=O)O4
Herb Alias Names
(1S,2S,8S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one(6S,11aS,11bS)-6,8,9,10,11,11a-Hexahydro-2H-6,11b-methanofuro[2,3-c]pyrido[1,2-a]azepin-2-one(1S,2S,8S)-14-oxa-7-azatetracyclo(6.6.1.01,11.02,7)pentadeca-9,11-dien-13-oneCHEBI:229047HY-N2377CCG-35509CCG-36484AC-34040MS-23194
Minimized Energy
43.73
Molecular Weight
217.110
Molecular Volume
174.24
Molecular Weight
217.26 g/mol
Num Macro Chains
0
Molecular Formula
C13H15NO2
Molecular Formula
C13H15NO2
Molecular Formula
C13H15NO2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
44.6464
Num Bridge Head Atoms
2
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.387
Admet Ext Hepatotoxic
-7.39788
Admet Unknown Alog P98
0
Molecular Surface Area
198.14
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
3
Molecular Polar Surface Area
29.54
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.12
Admet Ext Ppb Applicability#Md
16.8869
Fda Maximum Daily Dose (Fdamdd)
0.934
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.2654
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.149
Admet Ext Hepatotoxic Applicability#Md
9.53637
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000013
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.218097
Quantitative Estimate Of Drug Likeness（Qed）
0.574